Vetivenol
PubChem CID: 3085365
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| Compound Synonyms | Vetivenol, Lignolia, Vetivol, 68129-81-7, (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol, (5R,10R)-6,10-DIMETHYL-2-(PROPAN-2-YLIDENE)SPIRO[4.5]DEC-6-EN-8-OL, SCHEMBL2318806, AKOS040754352, NS00019838, Q14513942 |
|---|---|
| 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 | CC1CCC2(CCCCC2)C1 |
| Np Classifier Class | Spirovetivane sesquiterpenoids |
| Deep Smiles | OCC[C@@H]C)[C@@]C=C6)C))CCC=CC)C))C5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Limited use in foods. Mainly to reinforce the flavour of asparagus |
| Scaffold Graph Node Level | CC1CCC2(CCCCC2)C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6R)-6,10-dimethyl-3-propan-2-ylidenespiro[4.5]dec-9-en-8-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC2(C=CCCC2)C1 |
| Inchi Key | XCEXBRKEGXBUJE-ATFAPYMMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | Lignolia, Vetivenol, Vetivol, Vetiverol, Vetyvenol, vetivenol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Vetivenol |
| Kingdom | Organic compounds |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12,14,16H,5-6,8-9H2,1-4H3/t12-,14?,15+/m1/s1 |
| Smiles | C[C@@H]1CC(C=C([C@@]12CCC(=C(C)C)C2)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788172363093