Gingerenone B
PubChem CID: 5317592
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| Compound Synonyms | Gingerenone B, 128700-98-1, (E)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, CHEBI:142262, DTXSID001130092, (4E)-7-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, (4E)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, 7-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| 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/CCcccOC))ccc6)OC)))O))))))))))))ccc6O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Diarylheptanoids |
| Description | Constituent of Zingiber officinale (ginger). Gingerenone B 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 | 479.0 |
| 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)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1-(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 | C22H26O6 |
| Scaffold Graph Node Bond Level | O=C(C=CCCc1ccccc1)CCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGYDJLLXKGVQBP-FNORWQNLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.722 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.207 |
| Synonyms | 7-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one, Gingerenone B, (e)-7-(4-Hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one, gingerenone b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, cO, cOC |
| Compound Name | Gingerenone B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| 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 | -4.236695657142858 |
| Inchi | InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)8-10-17(23)7-5-4-6-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+ |
| Smiles | COC1=CC(=CC(=C1O)OC)CC/C=C/C(=O)CCC2=CC(=C(C=C2)O)OC |
| 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