Glycoside
GD125890
Name:
4-{2-[2-carboxy-5-({3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl}-2,3-dihydropyridine-2,6-dicarboxylic acidFormula:
C30H34O19N2Smiles:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3CC2C(=O)O)=C1Aglycone:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1Sugarmoiety:
O=C(O)C1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -3.87 | Num_rotatable_bonds: | 11 |
| MolWt: | 726.6 | Num_heavy_atoms: | 51 |
| TPSA: | 343.33 | NumAromaticRings: | 1 |
Unique Aglycone
AD11471
Formula: C18H16O8N2
Smiles:
O=C(O)C1=NC(C(=O)O)CC(C=CN2c3cc(O)c(O)cc3CC2C(=O)O)=C1| HBA: | 10 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.22 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 5 |
| MolWt: | 388.33 | Num_heavy_atoms: | 28 |
| TPSA: | 167.96 | NumAromaticRings: | 1 |
