Derrustone
PubChem CID: 629853
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| Compound Synonyms | derrustone, 5,7-Dimethoxy-3',4'-methylenedioxyisoflavone, 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one, SPBio_000806, Spectrum2_000763, Spectrum3_001085, Spectrum4_001238, BSPBio_002730, KBioGR_001736, 22044-59-3, SPECTRUM1401419, CHEMBL252721, SCHEMBL13657435, KBio3_001950, CHEBI:114196, CCG-40152, LMPK12050360, SDCCGMLS-0066865.P001, NCGC00095747-01, NCGC00095747-02, NCGC00178503-01, SR-05000002584, SR-05000002584-1, BRD-K72135530-001-02-7, Q27195336, 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-1-benzopyran-4-one, 3-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-4H-chromen-4-one #, 5,7-Dimethoxy-3-(3,4-methylenedioxyphenyl)-4H-chromen-4-one, 3-(1,3-Benzodioxol-5-yl)-5,7-dimethoxy-4H-1-benzopyran-4-one, InChI=1/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccOC))ccc6)occc6=O))cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | IMPPSJRGMZYGJW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | derrustone |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Derrustone |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| 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/C18H14O6/c1-20-11-6-15(21-2)17-16(7-11)22-8-12(18(17)19)10-3-4-13-14(5-10)24-9-23-13/h3-8H,9H2,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)OC)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4 |
| 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