2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone
PubChem CID: 10424762
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| Compound Synonyms | 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone, CHEBI:70658, 65349-31-7, CHEMBL463095, (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one, 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one, 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-, Aurentiacin-A, SCHEMBL662265, BDBM50482882, LMPK12120225, (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethyl-phenyl)-3-phenyl-prop-2-en-1-one, 2',4'-Dihydroxy-6'-methoxy-5'-methylchalcone, Q27138990, (e)-2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone, (2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one, 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one, 9CI |
|---|---|
| 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(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Description | Isolated from Myrica gale (bog myrtle). 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one is found in herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0, P08183 |
| Iupac Name | (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one |
| Prediction Hob | 1.0 |
| Class | Linear 1,3-diarylpropanoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT668 |
| Xlogp | 4.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Chalcones and dihydrochalcones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZEQDSMFACWASC-MDZDMXLPSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.422 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.772 |
| Synonyms | 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one, 9CI, 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone, 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenyl-2-propen-1-one, 9ci, Dimethyl cardamonin, 2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone |
| Substituent Name | Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Cinnamic acid or derivatives, Acylphloroglucinol derivative, Methoxyphenol, Nitrotoluene, Phloroglucinol derivative, Benzenetriol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Resorcinol, Phenol ether, P-cresol, O-cresol, Benzoyl, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| 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 | -4.494231963636363 |
| Inchi | InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+ |
| Smiles | CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2'-Hydroxychalcones |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Psorothamnus Polydenius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Syzygium Nervosum (Plant) Rel Props:Reference:ISBN:9788185042145