6-Valerene-11-ol
PubChem CID: 42608163
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| Compound Synonyms | 6-Valerene-11-ol, CHEBI:197246, LMPR0103460002, (1E)-1-[(3S,3aR,7S,7aR)-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]-2-methylpropan-2-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Valerenane sesquiterpenoids |
| Deep Smiles | C[C@H]CC/C=CCO)C)C)))/[C@H][C@@H]6CC[C@@H]5C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E)-1-[(3S,3aR,7S,7aR)-3,7-dimethyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]-2-methylpropan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCC12 |
| Inchi Key | IYMKPZYUEJPWPC-ULKFAFIRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | valerene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | 6-Valerene-11-ol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10-5-7-12(9-15(3,4)16)14-11(2)6-8-13(10)14/h9-11,13-14,16H,5-8H2,1-4H3/b12-9+/t10-,11-,13+,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]1/C(=C/C(C)(C)O)/CC[C@@H]2C |
| 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 Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536