Gingerenone A
PubChem CID: 5281775
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| Compound Synonyms | Gingerenone A, 128700-97-0, (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, AS-HK014, CHEBI:5352, 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (4E)-, (4E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, (E)-Gingerenone A, 79067-88-2, 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, Gingerone A, Gingerenone A?, (4E)-1,7-bis(4-Hydroxy-3-methoxyphenyl)-4-hepten-3-one, (E)-1,7-bis(4-Hydroxy-3-methoxyphenyl)-4-hepten-3-one, , SCHEMBL4740686, CHEMBL1086746, DTXSID50873741, FWDXZNKYDTXGOT-GQCTYLIASA-N, EX-A7649, AKOS028112802, AC-36929, DA-73720, FG164956, HY-120912, CS-0079572, G15837, Q27106727, (4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, (E)-1,7-bis(4-hydroxy-3-methoxy-phenyl)hept-4-en-3-one, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, 9CI, 4-Hepten-3-one, 1,7-bis(4-hydroxy-3-methoxyphenyl)-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccCC/C=C/C=O)CCcccccc6)OC)))O))))))))))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of Zingiber officinale (ginger). Gingerenone A is found in herbs and spices and ginger. |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O5 |
| Scaffold Graph Node Bond Level | O=C(C=CCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWDXZNKYDTXGOT-GQCTYLIASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.45 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.941 |
| Synonyms | 1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, 9CI, 1,7-Bis(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, 9ci, 1,7-bis(4-hydroxy-3-methoxyphenyl) hepy-4-en-3-one (gingerone a), dehydroxytetrahydrocurcumin (gingerenone a), gingerenone a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, cO, cOC |
| Compound Name | Gingerenone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.153530061538461 |
| Inchi | InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ |
| Smiles | COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Linear diarylheptanoids |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all