[6]-Dehydrogingerdione
PubChem CID: 9796015
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| Compound Synonyms | 76060-35-0, [6]-Dehydrogingerdione, 1-Dehydro-6-gingerdione, (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione, 1-Decene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-, (6)-Dehydrogingerdione, CHEMBL1096043, SCHEMBL22958888, DTXSID10822876, CHEBI:172522, HY-N7152, BDBM50317422, AKOS040760174, FS-7648, DA-69542, CS-0103631, E88643, (1E)-1-(4-HYDROXY-3-METHOXYPHENYL)DEC-1-ENE-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 | CCCCCC=O)CC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUKHKHMSQCQHEN-VQHVLOKHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.091 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.018 |
| Synonyms | [6]-dehydrogingerdione, dehydrogingerdione, dehydrogingerdione, (6)-, dehydrogingerdione,(6)- |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c/C=C/C(C)=O, cO, cOC |
| Compound Name | [6]-Dehydrogingerdione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4626543714285716 |
| Inchi | InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+ |
| Smiles | CCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Chrysanthum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all