Dichlorotribenzylantimony
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Dichlorotribenzylantimony(F04400) |
| 2D Structure | |
| Description | Dichlorotribenzylantimony 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 | F04400 |
| CAS Number | 19493-17-5 |
| PubChem CID | 5213427 |
| Formula | C21H21Cl2Sb |
| IUPAC Name | tribenzyl(dichloro)-$l^{5}-stibane |
| InChI Key | MLKSJZCMPBHFIL-UHFFFAOYSA-L |
| InChI | InChI=1S/3C7H7.2ClH.Sb/c3*1-7-5-3-2-4-6-7;;;/h3*2-6H,1H2;2*1H;/q;;;;;+2/p-2 |
| Canonical SMILES | C1=CC=C(C=C1)C[Sb](CC2=CC=CC=C2)(CC3=CC=CC=C3)(Cl)Cl |
| Isomeric SMILES | C1=CC=C(C=C1)C[Sb](CC2=CC=CC=C2)(CC3=CC=CC=C3)(Cl)Cl |
| Synonyms |
tribenzyl(dichloro)stiborane
tribenzyl(dichloro)-
dichlorotribenzylantimony
AC1NQ0W1
AKOS024432919
19493-17-5
|
| Classifies |
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 466.059 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 6 |
| Complexity | 320 |
| Monoisotopic Mass | 464.006 |
| Exact Mass | 464.006 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9819 |
| Human Intestinal Absorption | HIA+ | 0.8964 |
| Caco-2 Permeability | Caco2+ | 0.6253 |
| P-glycoprotein Substrate | Non-substrate | 0.7153 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9241 |
| Non-inhibitor | 0.9439 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6568 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8319 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7628 |
| CYP450 2D6 Substrate | Non-substrate | 0.8178 |
| CYP450 3A4 Substrate | Non-substrate | 0.6418 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5453 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5364 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6413 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7756 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6222 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8746 |
| Non-inhibitor | 0.7466 | |
| AMES Toxicity | Non AMES toxic | 0.7339 |
| Carcinogens | Carcinogens | 0.6617 |
| Fish Toxicity | High FHMT | 0.9567 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9991 |
| Honey Bee Toxicity | High HBT | 0.6118 |
| Biodegradation | Not ready biodegradable | 0.9795 |
| Acute Oral Toxicity | II | 0.4415 |
| Carcinogenicity (Three-class) | Non-required | 0.4977 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.8076 | LogS |
| Caco-2 Permeability | 1.4897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5070 | LD50, mol/kg |
| Fish Toxicity | 0.7197 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2925 | 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. 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:
- 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. 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. 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.
- 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.
- 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:
- 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. 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