Derrubone
PubChem CID: 5810067
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| Compound Synonyms | derrubone, 22044-58-2, EVN8G9T8C6, UNII-EVN8G9T8C6, 5,7-Dihydroxy-3',4'-methylenedioxy-6-prenylisoflavone, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, Isoflavone, 5,7-dihydroxy-6-(3-methyl-2-butenyl)-3',4'-(methylenedioxy)-, 3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)- (, KBio2_007443, Spectrum_001813, Spectrum2_000048, Spectrum3_000230, Spectrum4_000946, Spectrum5_001728, BSPBio_001879, KBioGR_001532, KBioSS_002309, SPECTRUM201650, SPBio_000175, CHEMBL412010, SCHEMBL24075574, KBio2_002307, KBio2_004875, KBio3_001379, CHEBI:107656, DTXSID601027239, BDBM50477802, CCG-40042, LMPK12050239, SDCCGMLS-0066443.P001, NCGC00095513-01, NCGC00095513-02, NCGC00178932-01, SR-05000002621, Q5263162, SR-05000002621-1, BRD-K59272984-001-02-6, 3-(1,3-Benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6))cccccc6)OCO5)))))))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | FTBGFGQPUMCUSC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | derrubone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, c=O, cO, coc |
| Compound Name | Derrubone |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference:ISBN:9788172360481