Benzylideneacetone
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Basic Info
| Common Name | Benzylideneacetone(F05604) |
| 2D Structure | |
| Description | Benzylideneacetone is a flavouring ingredient. Benzylideneacetone is present in hydrolysed soy protein Benzylideneacetone belongs to the family of Phenylpropenes. These are compounds containing a phenylpropene moeity, which consists of a propene substituent bound to a phenyl group. |
| FRCD ID | F05604 |
| CAS Number | 122-57-6 |
| PubChem CID | 637759 |
| Formula | C10H10O |
| IUPAC Name | (E)-4-phenylbut-3-en-2-one |
| InChI Key | BWHOZHOGCMHOBV-BQYQJAHWSA-N |
| InChI | InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ |
| Canonical SMILES | CC(=O)C=CC1=CC=CC=C1 |
| Isomeric SMILES | CC(=O)/C=C/C1=CC=CC=C1 |
| Wikipedia | Benzylideneacetone |
| Synonyms |
4-Phenylbut-3-en-2-one
Benzalacetone
Benzylideneacetone
Methyl styryl ketone
Acetocinnamone
1896-62-4
122-57-6
4-PHENYL-3-BUTEN-2-ONE
Benzylidene acetone
trans-Benzalacetone
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Styrenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Styrenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Styrene - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 152 |
| Monoisotopic Mass | 146.073 |
| Exact Mass | 146.073 |
| XLogP | 2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.9299 |
| P-glycoprotein Substrate | Non-substrate | 0.7311 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9119 |
| Non-inhibitor | 0.9604 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8608 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5139 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7550 |
| CYP450 2D6 Substrate | Non-substrate | 0.9497 |
| CYP450 3A4 Substrate | Non-substrate | 0.7582 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5733 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9683 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8185 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9530 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6514 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8864 |
| Non-inhibitor | 0.9729 | |
| AMES Toxicity | Non AMES toxic | 0.8279 |
| Carcinogens | Non-carcinogens | 0.5758 |
| Fish Toxicity | High FHMT | 0.7956 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9984 |
| Honey Bee Toxicity | High HBT | 0.7692 |
| Biodegradation | Ready biodegradable | 0.6097 |
| Acute Oral Toxicity | III | 0.8212 |
| Carcinogenicity (Three-class) | Non-required | 0.6474 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8175 | LogS |
| Caco-2 Permeability | 2.0595 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8887 | LD50, mol/kg |
| Fish Toxicity | 1.2271 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7816 | pIGC50, ug/L |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expression in various biological processes. The RAR/RXR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. The high affinity ligand for RXRs is 9-cis retinoic acid. RXRA serves as a common heterodimeric partner for a number of nuclear receptors. The RXR/RAR heterodimers bind to the retinoic acid response elements (RARE) composed of tandem 5'-AGGTCA-3' sites known as DR1-DR5. In the absence of ligand, the RXR-RAR heterodimers associate with a multiprotein complex containing transcription corepressors that induce histone acetylation, chromatin condensation and transcriptional suppression. On ligand binding, the corepressors dissociate from the receptors and associate with the coactivators leading to transcriptional activation. The RXRA/PPARA heterodimer is required for PPARA transcriptional activity on fatty acid oxidation genes such as ACOX1 and the P450 system genes.
- Gene Name:
- RXRA
- Uniprot ID:
- P19793
- Molecular Weight:
- 50810.835 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]