1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one
PubChem CID: 5317593
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| Compound Synonyms | Gingerenone C, 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one, 128701-01-9, CHEBI:70703, (E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one, (4E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one, CHEMBL1270357, DTXSID001317537, Q27139034, 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccCCC=O)/C=C/CCcccccc6))O))))))))))))ccc6O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of Zingiber officinale (ginger). Gingerenone C 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 | 398.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one |
| Prediction Hob | 1.0 |
| Class | Diarylheptanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Linear diarylheptanoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | O=C(C=CCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYHZFCAVESZNKO-HWKANZROSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.743 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.351 |
| Synonyms | 1-(4-Hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one, Gingerenone C, 1-(4-hydroxy-3-methoxyphenyl-7-(4-hydroxyphenyl) hept-4-en-3-one (gingerone c), gingerenone c |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, cO, cOC |
| Compound Name | 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| 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 | -4.080730399999999 |
| Inchi | InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+ |
| Smiles | COC1=C(C=CC(=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O)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 Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all