alpha-Vetivone
PubChem CID: 442405
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| Compound Synonyms | alpha-Vetivone, Isonootkatone, Isonootkaton, 15764-04-2, UNII-WA62V77MMV, .alpha.-Vetivone, WA62V77MMV, (+)-Isonootkatone, (+)-.alpha.-Vetivon, (+)-.alpha.-Vetivone, EINECS 239-855-1, (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-, .ALPHA.-VETIVONE [MI], DTXSID60884848, C09744, 4.beta.H,5.alpha.-Eremophila-1(10),7(11)-dien-2-one, (4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R-cis)-, (4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one, (4R-CIS)-4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHYLIDENE)-2(3H)-NAPHTHALENONE, a-Vetivone, (+)-alpha-Vetivone, (+)-ALPHA-VETIVON, SCHEMBL1545445, CHEBI:10339, NIIPDXITZPFFTE-ABAIWWIYSA-N, DTXCID201024269, NS00051642, Q8083965, 4betaH,5alpha-Eremophila-1(10),7(11)-dien-2-one, 239-855-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C)CCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | O=CC[C@@H]C)[C@]C=C6)CCC=CC)C))C6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC(O)CCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC2=CC(=O)CCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIIPDXITZPFFTE-ABAIWWIYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.167 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.148 |
| Synonyms | alpha vetivone, vetivone,alpha-, α-vetivone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=C(C)C |
| Compound Name | alpha-Vetivone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.146708 |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)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 Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140 - 3. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643719 - 6. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all