Humulinone
PubChem CID: 534962
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| Compound Synonyms | Humulinone, 26110-47-4, DTXSID60336610, CHEBI:175859, Valeric acid, 4,4-bis(p-hydroxyphenyl)- (8CI), 3,4,5-Trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-en-1-yl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one, 3,4,5-Trihydroxy-2-isovaleryl-5-(3-methyl-2-butenyl)-4-(4-methyl-3-pentenoyl)-2-cyclopenten-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CCCC=O)C=CO)CCC5=O))O)C=O)CC=CC)C))))))O)CC=CC)C)))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,5-trihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)-5-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KXBNQEYVZSCSNH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.698 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.269 |
| Synonyms | humulinone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1=C(O)CCC1=O, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Humulinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9390830000000006 |
| Inchi | InChI=1S/C21H30O6/c1-12(2)7-8-16(23)21(27)19(25)17(15(22)11-14(5)6)18(24)20(21,26)10-9-13(3)4/h7,9,14,24,26-27H,8,10-11H2,1-6H3 |
| Smiles | CC(C)CC(=O)C1=C(C(C(C1=O)(C(=O)CC=C(C)C)O)(CC=C(C)C)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all