(+)-beta-Costol
PubChem CID: 12304105
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| Compound Synonyms | Costol, (+)-.beta.-Costol, 515-20-8, 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol, b-Costol, (+)-beta-Costol, SCHEMBL14189192 |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | OCC=C)[C@@H]CC[C@@][C@@H]C6)C=C)CCC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKWGZOFNSIESOX-QLFBSQMISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.584 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.768 |
| Synonyms | (+)beta costol, (+)β-costol, b-costol, beta-costol, costol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (+)-beta-Costol |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7139072 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13-14,16H,1-2,4-10H2,3H3/t13-,14+,15-/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(=C)CO |
| 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 Chromolaena Odorata (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Dolichophyllum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712281