Valeracetate
PubChem CID: 131753132
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| Compound Synonyms | valeracetate, CHEBI:173999, DTXSID801110070, (1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl)methyl acetate, 1,4-Ethano-1H-cyclopent[c]oxepin-3-methanol, octahydro-1,3,6-trimethyl-, 3-acetate, (1S,3S,4R,5aR,6R,8aR)-, 173693-49-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC(CC3)C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=O)OCCC)OCC)CCC6CCC7CCC5C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Oxepanes |
| Description | Constituent of Valeriana officinalis (valerian). Valeracetate is found in tea, fats and oils, and herbs and spices. |
| Scaffold Graph Node Level | C1CC2CC3CCC(OC3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,5,9-trimethyl-10-oxatricyclo[6.2.2.02,6]dodecan-9-yl)methyl acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O3 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC(OC3)C2C1 |
| Inchi Key | DWBIYQVLFODAMM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Valeracetate, Valeracetic acid, {1,5,9-trimethyl-10-oxatricyclo[6.2.2.0²,⁶]dodecan-9-yl}methyl acetic acid, valeracetate |
| Substituent Name | Sesquiterpenoid, Oxepane, Oxane, Acetate salt, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC, COC(C)=O |
| Compound Name | Valeracetate |
| Kingdom | Organic compounds |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H28O3/c1-11-5-6-15-14(11)9-13-7-8-16(15,3)20-17(13,4)10-19-12(2)18/h11,13-15H,5-10H2,1-4H3 |
| Smiles | CC1CCC2C1CC3CCC2(OC3(C)COC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Oxepanes |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729