2-[(4aS,8aR)-4a-methyl-8-methylidene-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]propan-1-ol
PubChem CID: 101306781
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL18289195 |
|---|---|
| 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 | OCCC=CC[C@][C@H]C6)C=C)CCC6)))))C)))))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 | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(4aS,8aR)-4a-methyl-8-methylidene-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC=CCC12 |
| Inchi Key | RQWRGJGCTMAFBS-UCWKZMIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | vetiselinenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | 2-[(4aS,8aR)-4a-methyl-8-methylidene-1,4,5,6,7,8a-hexahydronaphthalen-2-yl]propan-1-ol |
| 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 |
| Inchi | InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h6,12,14,16H,1,4-5,7-10H2,2-3H3/t12?,14-,15+/m1/s1 |
| Smiles | CC(CO)C1=CC[C@@]2(CCCC(=C)[C@H]2C1)C |
| 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://www.ncbi.nlm.nih.gov/pubmed/22474964 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1434092