7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside
PubChem CID: 56995003
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| Compound Synonyms | 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside, DTXSID00927667, 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxyhexopyranosyl-(1->3)-6-deoxyhexopyranosyl-(1->6)hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCC(CC3CCCCC3)C2)C1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))OCOCC)CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CC(OC3CCCCO3)CCO2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[6-[[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42O20 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCC(COC3CC(OC4CCCCO4)CCO3)O2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | NMGVHLDIHNFGQB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | xanthorhamnin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | 7-O-Methylquercetin-3-O-galactoside-6''-rhamnoside |
| Exact Mass | 770.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 770.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H42O20/c1-10-20(38)24(42)26(44)33(50-10)53-30-21(39)11(2)49-32(28(30)46)48-9-18-22(40)25(43)27(45)34(52-18)54-31-23(41)19-16(37)7-13(47-3)8-17(19)51-29(31)12-4-5-14(35)15(36)6-12/h4-8,10-11,18,20-22,24-28,30,32-40,42-46H,9H2,1-3H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Moringa Pterygosperma (Plant) Rel Props:Reference:ISBN:9770972795006