Glycoside
GD148591
Name:
(5-hydroxy-7-{[3-hydroxy-6-(hydroxymethyl)-4,5-bis({[3-(4-hydroxyphenyl)prop-2-enoyl]oxy})oxan-2-yl]oxy}-2-methyl-4-oxo-4H-chromen-6-yl)oxidanesulfonic acidFormula:
C34H30O17SSmiles:
Cc1cc(=O)c2c(O)c(OS(=O)(=O)O)c(OC3OC(CO)C(OC(=O)C=Cc4ccc(O)cc4)C(OC(=O)C=Cc4ccc(O)cc4)C3O)cc2o1Aglycone:
Cc1cc(=O)c2c(O)c(OS(=O)(=O)O)c(O)cc2o1.O=C(O)C=Cc1ccc(O)cc1.O=C(O)C=Cc1ccc(O)cc1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.21 |
| AlogP: | 2.11 | Num_rotatable_bonds: | 11 |
| MolWt: | 742.66 | Num_heavy_atoms: | 52 |
| TPSA: | 266.02 | NumAromaticRings: | 4 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD59453
Formula: C10H8O8S
Smiles:
Cc1cc(=O)c2c(O)c(OS(=O)(=O)O)c(O)cc2o1| HBA: | 8 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.1 |
| AlogP: | 0.69 | Num_rotatable_bonds: | 2 |
| MolWt: | 288.23 | Num_heavy_atoms: | 19 |
| TPSA: | 134.27 | NumAromaticRings: | 2 |
