Methyl valerenate
PubChem CID: 91747312
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| Compound Synonyms | Methyl valerenate, OQZLCTPJWLOFKS-VEBDWTKXSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Valerenane sesquiterpenoids |
| Deep Smiles | COC=O)/C=C[C@@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (Z)-3-[(4S,7S)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H24O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CC1 |
| Inchi Key | OQZLCTPJWLOFKS-VEBDWTKXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl valerenate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, COC(=O)/C(C)=CC |
| Compound Name | Methyl valerenate |
| Exact Mass | 248.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9-/t10-,13-,14?/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C2=C(CCC12)C)/C=C(/C)\C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g