Dalspinin-7-O-beta-D-galactopyranoside
PubChem CID: 5386368
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| Compound Synonyms | NSC608503, Dalspinin-7-O-.beta.-D-galactopyranoside, NSC-608503, 3', 7-.beta.-D-galactopyrano syloxy-5-hydroxy-6-methoxy-, 3', 4'-Methylenediioxyisoflavone, 7-.beta.-D-galactopyrano syloxy-5-hydroxy-6-methoxy-, 3-(1,3-Benzodioxol-5-yl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl hexopyranoside, 3-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OCCOCOcccoccc=O)c6cc%10OC)))O))))cccccc6)OCO5)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O12 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | BTJRGZAHDXFZLW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | dalspinin-7-o-beta-d-galactopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c1cOCO1, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Dalspinin-7-O-beta-D-galactopyranoside |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H22O12/c1-30-22-14(34-23-21(29)20(28)18(26)15(6-24)35-23)5-13-16(19(22)27)17(25)10(7-31-13)9-2-3-11-12(4-9)33-8-32-11/h2-5,7,15,18,20-21,23-24,26-29H,6,8H2,1H3 |
| Smiles | COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC4=C(C=C3)OCO4)OC5C(C(C(C(O5)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9788185042053