Dalspinin
PubChem CID: 5323563
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| Compound Synonyms | Dalspinin, 83162-85-0, DTXSID50415807, 5,7-Dihydroxy-6-methoxy-3',4'-methylenedioxyisoflavone, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, 3-Benzo[1,3]dioxol-5-yl-5,7-dihydroxy-6-methoxy-chromen-4-one, 3-(2H-1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, 3-(Benzo[d][1,3]dioxol-5-yl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one, 4H-1-benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxy-, 3-Benzo(1,3)dioxol-5-yl-5,7-dihydroxy-6-methoxy-chromen-4-one, DTXCID80366656, 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxychromen-4-one, LMPK12050410 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COccO)cccc6O))c=O)cco6))cccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-methoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H12O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | JPTHUHXDIAJESU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dalspinin, dalspinin (5,7-dihydroxy-6-methoxy-3',4'-methylenedioxyisoflavone) |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | Dalspinin |
| Exact Mass | 328.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.27 |
| 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/C17H12O7/c1-21-17-10(18)5-13-14(16(17)20)15(19)9(6-22-13)8-2-3-11-12(4-8)24-7-23-11/h2-6,18,20H,7H2,1H3 |
| Smiles | COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O |
| 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 Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9788172362300