Dihydrocapsiate
(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 | Dihydrocapsiate(F11071) |
| 2D Structure | |
| FRCD ID | F11071 |
| CAS Number | 205687-03-2 |
| PubChem CID | 9873754 |
| Formula | C18H28O4 |
| IUPAC Name | (4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate |
| InChI Key | RBCYRZPENADQGZ-UHFFFAOYSA-N |
| InChI | InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3 |
| Canonical SMILES | CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC |
| Isomeric SMILES | CC(C)CCCCCCC(=O)OCC1=CC(=C(C=C1)O)OC |
| Wikipedia | Dihydrocapsiate |
| Synonyms |
dihydrocapsiate
205687-03-2
UNII-W2F7769AEU
W2F7769AEU
CCRIS 9424
Nonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester
Vanillyl 8-methylnonanoate
SCHEMBL1585862
DTXSID80174576
4-Hydroxy-3-methoxybenzyl 8-methylnonanoate
|
| Classifies |
Food Additive
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzyloxycarbonyl - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Alkyl aryl ether - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 308.418 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 304 |
| Monoisotopic Mass | 308.199 |
| Exact Mass | 308.199 |
| XLogP | 5 |
| 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+ | 0.7364 |
| Human Intestinal Absorption | HIA+ | 0.9190 |
| Caco-2 Permeability | Caco2+ | 0.8269 |
| P-glycoprotein Substrate | Substrate | 0.5206 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8290 |
| Inhibitor | 0.5000 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8066 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9488 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8016 |
| CYP450 2D6 Substrate | Non-substrate | 0.8151 |
| CYP450 3A4 Substrate | Substrate | 0.6520 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5286 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7223 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9082 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7344 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5715 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9280 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9455 |
| Non-inhibitor | 0.7386 | |
| AMES Toxicity | Non AMES toxic | 0.8877 |
| Carcinogens | Non-carcinogens | 0.8773 |
| Fish Toxicity | High FHMT | 0.9743 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9983 |
| Honey Bee Toxicity | High HBT | 0.7000 |
| Biodegradation | Ready biodegradable | 0.6515 |
| Acute Oral Toxicity | III | 0.7045 |
| Carcinogenicity (Three-class) | Non-required | 0.7006 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6110 | LogS |
| Caco-2 Permeability | 1.0080 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9804 | LD50, mol/kg |
| Fish Toxicity | 0.5056 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0148 | pIGC50, ug/L |