alpha-Humulene, 14-hydroxy-
PubChem CID: 5352485
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| Compound Synonyms | 14-Hydroxy- .alpha.-humulene, .alpha.-Humulene, 14-hydroxy- |
|---|---|
| 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 | C1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | OCCC)/C=C/C/C=C/CC/C=C/C%11))/C)))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,5E,9E)-1,5,9-trimethylcycloundeca-2,5,9-trien-1-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCC=CC1 |
| Inchi Key | YLOBZQJVNNUEPZ-NYAJVKMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 14-hydroxy-α-humulene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C, CO |
| Compound Name | alpha-Humulene, 14-hydroxy- |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-13-6-4-7-14(2)9-11-15(3,12-16)10-5-8-13/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3/b10-5+,13-6+,14-9+ |
| Smiles | C/C/1=C\CC(/C=C/C/C(=C/CC1)/C)(C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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