Triphenylthioantimonate
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Basic Info
| Common Name | Triphenylthioantimonate(F04423) |
| 2D Structure | |
| Description | Triphenylthioantimonate is a chemical compound of antimony. Antimony is a metallic element with the chemical symbol Sb and atomic number 51. Small amounts of antimony are found in the earth's crust. (L741, L808) |
| FRCD ID | F04423 |
| CAS Number | 28609-58-7 |
| PubChem CID | 2724507 |
| Formula | C18H15S3Sb |
| IUPAC Name | tris(phenylsulfanyl)stibane |
| InChI Key | MHVYMFVTMRDLJG-UHFFFAOYSA-K |
| InChI | InChI=1S/3C6H6S.Sb/c3*7-6-4-2-1-3-5-6;/h3*1-5,7H;/q;;;+3/p-3 |
| Canonical SMILES | C1=CC=C(C=C1)S[Sb](SC2=CC=CC=C2)SC3=CC=CC=C3 |
| Isomeric SMILES | C1=CC=C(C=C1)S[Sb](SC2=CC=CC=C2)SC3=CC=CC=C3 |
| Synonyms |
tris(phenylsulfanyl)stibane
AC1MC52H
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Organic antimony salt - Organic metal salt - Organic metalloid salt - Sulfenyl compound - Hydrocarbon derivative - Organic salt - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 449.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 247 |
| Monoisotopic Mass | 447.937 |
| Exact Mass | 447.937 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.6315 |
| P-glycoprotein Substrate | Non-substrate | 0.8412 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8959 |
| Non-inhibitor | 0.9821 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8055 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5470 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7498 |
| CYP450 2D6 Substrate | Non-substrate | 0.8034 |
| CYP450 3A4 Substrate | Non-substrate | 0.7647 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5246 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7099 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8671 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6193 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7270 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8891 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9003 |
| Non-inhibitor | 0.9130 | |
| AMES Toxicity | Non AMES toxic | 0.8116 |
| Carcinogens | Non-carcinogens | 0.5811 |
| Fish Toxicity | High FHMT | 0.9913 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9841 |
| Honey Bee Toxicity | High HBT | 0.8112 |
| Biodegradation | Not ready biodegradable | 0.9704 |
| Acute Oral Toxicity | III | 0.7036 |
| Carcinogenicity (Three-class) | Non-required | 0.4231 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.9401 | LogS |
| Caco-2 Permeability | 1.8466 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8187 | LD50, mol/kg |
| Fish Toxicity | 0.8061 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2535 | pIGC50, ug/L |
Targets
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name:
- GSTA2
- Uniprot ID:
- P09210
- Molecular Weight:
- 25663.675 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Gene Name:
- GSTA5
- Uniprot ID:
- Q7RTV2
- Molecular Weight:
- 25721.725 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Protein homodimerization activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name:
- GSTM1
- Uniprot ID:
- P09488
- Molecular Weight:
- 25711.555 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Receptor binding
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name:
- GSTM2
- Uniprot ID:
- P28161
- Molecular Weight:
- 25744.395 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Protein homodimerization activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
- Gene Name:
- GSTM3
- Uniprot ID:
- P21266
- Molecular Weight:
- 26559.32 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Protein homodimerization activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
- Gene Name:
- GSTM4
- Uniprot ID:
- Q03013
- Molecular Weight:
- 25561.095 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name:
- GSTM5
- Uniprot ID:
- P46439
- Molecular Weight:
- 25674.455 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- S-nitrosoglutathione binding
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
- Gene Name:
- GSTP1
- Uniprot ID:
- P09211
- Molecular Weight:
- 23355.625 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Receptor binding
- Specific Function:
- Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
- Gene Name:
- GSTK1
- Uniprot ID:
- Q9Y2Q3
- Molecular Weight:
- 25496.625 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Oxidoreductase activity
- Specific Function:
- Exhibits glutathione-dependent thiol transferase and dehydroascorbate reductase activities. Has S-(phenacyl)glutathione reductase activity. Has also glutathione S-transferase activity. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA) and dimethylarsonic acid.
- Gene Name:
- GSTO1
- Uniprot ID:
- P78417
- Molecular Weight:
- 27565.6 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Oxidoreductase activity
- Specific Function:
- Exhibits glutathione-dependent thiol transferase activity. Has high dehydroascorbate reductase activity and may contribute to the recycling of ascorbic acid. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA).
- Gene Name:
- GSTO2
- Uniprot ID:
- Q9H4Y5
- Molecular Weight:
- 28253.52 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a sulfatase activity.
- Gene Name:
- GSTT2
- Uniprot ID:
- P0CG29
- Molecular Weight:
- 27505.775 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- Uniprot ID:
- A8MPT4
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Protein homodimerization activity
- Specific Function:
- Bifunctional enzyme showing minimal glutathione-conjugating activity with ethacrynic acid and 7-chloro-4-nitrobenz-2-oxa-1,3-diazole and maleylacetoacetate isomerase activity. Has also low glutathione peroxidase activity with T-butyl and cumene hydroperoxides. Is able to catalyze the glutathione dependent oxygenation of dichloroacetic acid to glyoxylic acid.
- Gene Name:
- GSTZ1
- Uniprot ID:
- O43708
- Molecular Weight:
- 24212.005 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
- Gene Name:
- MGST1
- Uniprot ID:
- P10620
- Molecular Weight:
- 17598.45 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Leukotriene-c4 synthase activity
- Specific Function:
- Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
- Gene Name:
- MGST2
- Uniprot ID:
- Q99735
- Molecular Weight:
- 16620.4 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Peroxidase activity
- Specific Function:
- Also functions as a glutathione peroxidase.
- Gene Name:
- MGST3
- Uniprot ID:
- O14880
- Molecular Weight:
- 16516.185 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Acts on 1,2-epoxy-3-(4-nitrophenoxy)propane, phenethylisothiocyanate 4-nitrobenzyl chloride and 4-nitrophenethyl bromide. Displays glutathione peroxidase activity with cumene hydroperoxide.
- Gene Name:
- GSTT1
- Uniprot ID:
- P30711
- Molecular Weight:
- 27334.755 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
- Gene Name:
- GSTA1
- Uniprot ID:
- P08263
- Molecular Weight:
- 25630.785 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
- General Function:
- Glutathione transferase activity
- Specific Function:
- Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Catalyzes isomerization reactions that contribute to the biosynthesis of steroid hormones. Efficiently catalyze obligatory double-bond isomerizations of delta(5)-androstene-3,17-dione and delta(5)-pregnene-3,20-dione, precursors to testosterone and progesterone, respectively.
- Gene Name:
- GSTA3
- Uniprot ID:
- Q16772
- Molecular Weight:
- 25301.355 Da
- Mechanism of Action:
- Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
- Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol