Bicyclovetivenol
PubChem CID: 91748522
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| Compound Synonyms | Bicyclovetivenol, VCECLBDDLTXHHP-YWLNHKIPSA-N, Q67879754 |
|---|---|
| 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 | CC1CCCCC2CCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids, Guaiane sesquiterpenoids |
| Deep Smiles | C[C@H]CCCC=C)CC7CCC5)CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(4S)-4-methyl-8-methylidene-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-2-yl]propan-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCCC2CCCC12 |
| Inchi Key | VCECLBDDLTXHHP-YWLNHKIPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | bicyclo-vetivenol, bicyclovetivenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Bicyclovetivenol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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/C15H26O/c1-10-6-5-7-11(2)14-9-12(8-13(10)14)15(3,4)16/h11-14,16H,1,5-9H2,2-4H3/t11-,12?,13?,14?/m0/s1 |
| Smiles | C[C@H]1CCCC(=C)C2C1CC(C2)C(C)(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:https://doi.org/10.1080/10412905.2013.767758 - 2. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712110