Albicanol
PubChem CID: 171360
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| Compound Synonyms | Albicanol, 54632-04-1, [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol, (4aalpha)-2-methylene-5,5,8abeta-trimethyldecalin-1beta-methanol, (+)-albicanol, CCRIS 8459, (8aS)-albicanol, SCHEMBL7760094, DTXSID80969909, CHEBI:155904, AKOS040750293, DA-48688, HY-119635, CS-0077180, (5,5,8a-Trimethyl-2-methylidenedecahydronaphthalen-1-yl)methanol, (1S,4aalpha)-decahydro-5,5,8abeta-trimethyl-2-methylenenaphthalene-1-methanol, (4aalpha)-decahydro-5,5,8abeta-trimethyl-2-methylenenaphthalene-1beta-methanol, [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]methanol |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | OC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPTSRWNMMWXEHX-KCQAQPDRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.442 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.601 |
| Synonyms | albicanol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Albicanol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7609063999999996 |
| Inchi | InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)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 Hedychium Spicatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100310 - 2. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all