Glycoside
GD125881
Name:
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C45H52O24Smiles:
COc1cc(C=CC(=O)OC2C(OC3C(Oc4c(-c5ccc(O)cc5)oc5cc(OC6CC(CO)C(O)C(O)C6O)cc(O)c5c4=O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)cc(OC)c1OAglycone:
COc1cc(C=CC(=O)O)cc(OC)c1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3CC(CO)C(O)C(O)C3O)cc(O)c12Sugarmoiety:
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.47 |
| AlogP: | -2.3 | Num_rotatable_bonds: | 15 |
| MolWt: | 976.89 | Num_heavy_atoms: | 69 |
| TPSA: | 384.11 | 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 |
AD50911
Formula: C22H22O10
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3CC(CO)C(O)C(O)C3O)cc(O)c12| HBA: | 10 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.32 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 4 |
| MolWt: | 446.41 | Num_heavy_atoms: | 32 |
| TPSA: | 181.05 | NumAromaticRings: | 3 |
