CID 101297587
PubChem CID: 101297587
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| Compound Synonyms | Humulenol II, CHEBI:189942, (1R,4Z,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol |
|---|---|
| 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 | CC1CCCCCCCCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | C/C=C/CCC)C)/C=CCC=C)[C@@H]CC%11))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R,4Z,8Z)-6,6,9-trimethyl-2-methylidenecycloundeca-4,8-dien-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC=CCCC=CCCC1 |
| Inchi Key | ZHCPVYWHSOILQL-LWRPEEJLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | humulenol, humulenol ii |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=CC, C=C(C)C, CO |
| Compound Name | CID 101297587 |
| 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 | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-12-7-8-14(16)13(2)6-5-10-15(3,4)11-9-12/h5,9-10,14,16H,2,6-8,11H2,1,3-4H3/b10-5-,12-9-/t14-/m1/s1 |
| Smiles | C/C/1=C/CC(/C=C\CC(=C)[C@@H](CC1)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554250 - 3. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700131 - 5. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:ISBN:9788185042053