1-Dehydro-10-gingerdione
PubChem CID: 14999388
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| Compound Synonyms | 1-Dehydro-10-gingerdione, 1-Dehydro-[10]-gingerdione, 136826-50-1, (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione, QJDGTTCAEQPSJA-ACCUITESSA-N, DTXSID701193762, BDBM50317420, HY-N10768, AKOS040735930, FS-7705, 82206-04-0, DA-69541, CS-0636007, 1-Tetradecene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-1-(4-Hydroxy-3-methoxyphenyl)-1-tetradecene-3,5-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | CCCCCCCCCC=O)CC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | 1-dehydro-[10]-gingerdione belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-dehydro-[10]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[10]-gingerdione can be found in ginger, which makes 1-dehydro-[10]-gingerdione a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| 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)tetradec-1-ene-3,5-dione |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJDGTTCAEQPSJA-ACCUITESSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -1.578 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.717 |
| Synonyms | (10)-Dehydrogingerdione, [10]-dehydrogingerdione |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, c/C=C/C(C)=O, cO, cOC |
| Compound Name | 1-Dehydro-10-gingerdione |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.879795399999999 |
| 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/h11-15,24H,3-10,16H2,1-2H3/b13-11+ |
| Smiles | CCCCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 13.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
| 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