2'-Hydroxy-3,4,4',5,6'-pentamethoxychalcone
PubChem CID: 5374858
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| Compound Synonyms | 2'-Hydroxy-3,4,5,4',6'-pentamethoxychalcone, 2'-Hydroxy-3,4,4',5,6'-pentamethoxychalcone, CHEMBL571877, BEDDITQSLNWAOP-VOTSOKGWSA-N, DCA35027, LMPK12120329, (2E)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one #, 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one, 53350-27-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccO)ccc6)OC)))C=O)/C=C/cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O7 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | BEDDITQSLNWAOP-VOTSOKGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2'-hydroxy-3,4,4',5',6'-pentamethoxychalcone |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | 2'-Hydroxy-3,4,4',5,6'-pentamethoxychalcone |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| 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 |
| Inchi | InChI=1S/C20H22O7/c1-23-13-10-15(22)19(16(11-13)24-2)14(21)7-6-12-8-17(25-3)20(27-5)18(9-12)26-4/h6-11,22H,1-5H3/b7-6+ |
| Smiles | COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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