Humulenol I
PubChem CID: 101417891
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| Compound Synonyms | Humulenol I, (+)-Humulenol I, CHEBI:190742, (4Z,7Z)-3,3,7-TRIMETHYL-11-METHYLIDENECYCLOUNDECA-4,7-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)CCC/C=CC%11)))C)C)))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Zingiber zerumbet (wild ginger). Humulenol I is found in herbs and spices. |
| Scaffold Graph Node Level | CC1CCCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC=CCC=CCCC1 |
| Inchi Key | NMGJCQNNUTYSJJ-XDPIJNQUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+)-Humulenol I, Humulenol I, 4-[(2,5-dioxo-4-Imidazolidinylidene)methyl)-benzaldehyde, (3b,5a,9a,22E,24R)-5,9-Epidioxy-3-hydroxyergosta-7,22-dien-6-one, (3Β,5α,9α,22E,24R)-5,9-epidioxy-3-hydroxyergosta-7,22-dien-6-one, humulenol i, humulenol-i |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C/C=CC, C=C(C)C, CO |
| Compound Name | Humulenol I |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7- |
| Smiles | C/C/1=C/CCC(=C)C(CC(/C=C\C1)(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aframomum Melegueta (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<109::aid-ffj775>3.0.co;2-m - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698170 - 3. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:ISBN:9788172362140