beta-Vetivenene
PubChem CID: 14475467
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| Compound Synonyms | beta-Vetivenene, (8R,8aS)-8,8a-Dimethyl-2-(propan-2-ylidene)-1,2,3,7,8,8a-hexahydronaphthalene, 27840-40-0, Q67879737 |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=CCC=C[C@]C6)C)[C@H]C)CC=C6)))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8aS)-1,8a-dimethyl-7-propan-2-ylidene-1,2,6,8-tetrahydronaphthalene |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C=C1CC=C2C=CCCC2C1 |
| Inchi Key | QSUQBXKPPUWLTH-DOMZBBRYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | b-Vetivenene, Β-vetivenene, beta-vetivenene, β-vetivenene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC=CC(C)=CC |
| Compound Name | beta-Vetivenene |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h5,7,9,12H,6,8,10H2,1-4H3/t12-,15+/m1/s1 |
| Smiles | C[C@@H]1CC=CC2=CCC(=C(C)C)C[C@@]12C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700234 - 2. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210 - 3. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129 - 4. Outgoing r'ship
FOUND_INto/from Ocimum Filamentosum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742 - 5. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742 - 6. Outgoing r'ship
FOUND_INto/from Ocimum Tenuiflorum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1076742