Glycoside
GD145077
Name:
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acidFormula:
C44H44O27Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(OC)c6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
O=C(O)C1OC(OC2C(O)C(OC3C(O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.39 |
| AlogP: | -2.04 | Num_rotatable_bonds: | 15 |
| MolWt: | 1004.81 | Num_heavy_atoms: | 71 |
| TPSA: | 424.32 | NumAromaticRings: | 4 |
Unique Aglycone
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD03755
Formula: C16H12O6
Smiles:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.06 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.27 | Num_heavy_atoms: | 22 |
| TPSA: | 100.13 | NumAromaticRings: | 3 |
