Vetiverol
PubChem CID: 101549
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| Compound Synonyms | 89-88-3, Vetiverol (natural), Vetyvenol, 6-Azulenol, 1,2,3,3a,4,5,6,8a-octahydro-4,8-dimethyl-2-(1-methylethylidene)-, 4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol, UNII-627QG30491, VETIVEROL [FHFI], EINECS 201-949-5, (+/-)-VETIVEROL, 627QG30491, FEMA NO. 4217, VETIVEROL, (+/-)-, DTXSID70861680, 1,2,3,3a,4,5,6,8a-Octahydro-4,8-dimethyl-2-(1-methylethylidene)-6-azulenol, 1,2,3,3A,4,5,6,8A-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYL-6-AZULENOL, 6-AZULENOL, 1,2,3,3A,4,5,6,8A-OCTAHYDRO-2-ISOPROPYLIDENE-4,8-DIMETHYL-, SCHEMBL1245070, CHEMBL3732724, DTXCID20810567, CHEBI:195987, INIOTLARNNSXAE-UHFFFAOYSA-N, NS00066791, (Z)-4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-ol, 201-949-5, 268-578-9, 933-023-8 |
|---|---|
| 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 | CC1CC2CCCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | OCCCC)CCC=C7)C))CC=CC)C))C5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC2C=CCCCC2C1 |
| Inchi Key | INIOTLARNNSXAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vetiverol, vetiverols |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Vetiverol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9(2)12-7-14-10(3)5-13(16)6-11(4)15(14)8-12/h5,11,13-16H,6-8H2,1-4H3 |
| Smiles | CC1CC(C=C(C2C1CC(=C(C)C)C2)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788183602525 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1505556