[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 14055723
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| Compound Synonyms | DCA17128, PD164920, Quercetin 3-o-(6''-galloyl)-?-D-galactopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OcccO)ccc6)occc6=O))OCOCCOC=O)cccO)ccc6)O))O))))))))CCC6O))O))O)))))))cccccc6)O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H24O16 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)c1ccccc1 |
| Inchi Key | FMQQLXJREAGPHS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | quercetin-3-o-(6"-galloyl)-beta-d-galactopyranoside, quercetin 3-o-(6''-galloyl)-β-d-galactopyranoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(=O)OC, cO, cOC(C)OC, coc |
| Compound Name | [6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Exact Mass | 616.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.106 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 616.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)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 Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172363093