gamma-Vetivenene
PubChem CID: 90470826
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| Compound Synonyms | .gamma.-Vetivenene, 4.beta.H,5.alpha.-Eremophila-6,9,11-triene, gamma-Vetivenene, (4R,4aR)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,7-hexahydronaphthalene, Naphthalene, 1,2,3,4,6,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,8aR)-, Naphthalene, 1,2,3,4,6,8a-hexahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R-cis)-, 28908-26-1, 4betaH,5alpha-Eremophila-6,9,11-triene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=C)C=C[C@@]C=CC6))CCC[C@H]6C))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6-tetrahydro-1H-naphthalene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2=CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHNNPKNATREGBK-DOMZBBRYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.697 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.013 |
| Synonyms | γvetivenene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(C)=CC, CC=C(C)C |
| Compound Name | gamma-Vetivenene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1281142 |
| Inchi | InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3/t12-,15+/m1/s1 |
| Smiles | C[C@@H]1CCCC2=CCC(=C[C@@]12C)C(=C)C |
| Nring | 2.0 |
| 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:https://doi.org/10.1080/10412905.2013.767758 - 2. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all