Glycoside
GD147020
Name:
5-[(6-carboxy-4,5-dihydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)oxy]-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acidFormula:
C40H40O23Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6cc(OC)c(O)c(OC)c6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O.COc1cc(C=CC(=O)O)cc(OC)c1OSugarmoiety:
O=C(O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.35 |
| AlogP: | 0.06 | Num_rotatable_bonds: | 14 |
| MolWt: | 888.74 | Num_heavy_atoms: | 63 |
| TPSA: | 346.56 | NumAromaticRings: | 4 |
Unique Aglycone
AD03983
Formula: C11H12O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.18 |
| AlogP: | 1.51 | Num_rotatable_bonds: | 4 |
| MolWt: | 224.21 | Num_heavy_atoms: | 16 |
| TPSA: | 75.99 | NumAromaticRings: | 1 |
AD08658
Formula: C17H14O7
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 3 |
| MolWt: | 330.29 | Num_heavy_atoms: | 24 |
| TPSA: | 109.36 | NumAromaticRings: | 3 |
