alpha-Bergamotol
PubChem CID: 91749656
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| Compound Synonyms | .alpha.-Bergamotol, JGINTSAQGRHGMG-PIDYCISJSA-N |
|---|---|
| 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 | C1CC2CC(C1)C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | OC/C=C/CC[C@]C)CCC=CC6C6))C)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-5-[(6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGINTSAQGRHGMG-PIDYCISJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.091 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.539 |
| Synonyms | (e)-alpha-bergamotol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO |
| Compound Name | alpha-Bergamotol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.218207199999999 |
| Inchi | InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5+/t13?,14?,15-/m1/s1 |
| Smiles | CC1=CCC2CC1[C@]2(C)CC/C=C(\C)/CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all