Dalpatein
PubChem CID: 25203443
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| Compound Synonyms | dalpatein, CHEBI:55549, DTXSID901142115, LMPK12050124, 40009-88-9, 6,2'-dimethoxy-4',5'-methylenedioxyisoflavone, Q27124364, 7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-chromen-4-one, 7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one, 7-Hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccOCOc5cc9ccoccc6=O))cccc6)O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-6-methoxy-3-(6-methoxy-1,3-benzodioxol-5-yl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | GYUPEJCNVAKZSU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dalpatein |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, cO, cOC, coc |
| Compound Name | Dalpatein |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| 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/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1C3=COC4=CC(=C(C=C4C3=O)OC)O)OCO2 |
| 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 Lanceolaria (Plant) Rel Props:Reference:ISBN:9770972795006