10-Dehydrogingerdione
PubChem CID: 22608831
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| Compound Synonyms | 10-Dehydrogingerdione, AKOS040762911, 99742-04-8 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | CCCCCCCCCC=O)/C=C/C=C/cccccc6)OC)))O)))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NILVTWAPVHQVPS-UINJHVQLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.583 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.027 |
| Synonyms | 10-dehydrogingerdione |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(O)=C/C(C)=O, cO, cOC |
| Compound Name | 10-Dehydrogingerdione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.689195400000001 |
| Inchi | InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-16,23-24H,3-10H2,1-2H3/b13-11+,19-16- |
| Smiles | CCCCCCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all