Glycoside
GD133513
Name:
6-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acidFormula:
C39H40O21Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6cc(OC)c(O)c(OC)c6)oc5c4)OC(CO)C(O)C3O)OC(C(=O)O)C(O)C2O)ccc1OAglycone:
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
O=C(O)C1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.36 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 13 |
| MolWt: | 844.73 | Num_heavy_atoms: | 60 |
| TPSA: | 320.26 | 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 |
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 |
