5,7,2',4'-Tetrahydroxy-6-prenylisoflavanone
PubChem CID: 180589
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| Compound Synonyms | Diphysolone, 5,7,2',4'-Tetrahydroxy-6-prenylisoflavanone, 88899-18-7, DTXSID801008562, LMPK12050484, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6-(3-methyl-2-butenyl)-, 5,7,2',4'-tetrahydroxy-6-(3-methylbut-2-enyl) isoflavanone, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavanones, Isoflavones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)CCO6))cccccc6O)))O))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1c1ccccc1 |
| Inchi Key | AMCPULFLJZMXJI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | diphysolone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cO, cOC |
| Compound Name | 5,7,2',4'-Tetrahydroxy-6-prenylisoflavanone |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OCC(C2=O)C3=C(C=C(C=C3)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Reference:ISBN:9788185042114