Glycoside
GD135026
Name:
{3,4,5-trihydroxy-6-[4-(5-hydroxy-4-oxo-7-{[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]oxan-2-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C45H52O24Smiles:
COc1cc(C=CC(=O)OCC2OC(Oc3ccc(-c4oc5cc(OC6CC(CO)C(O)C(O)C6O)cc(O)c5c(=O)c4OC4OC(CO)C(O)C(O)C4O)cc3)C(O)C(O)C2O)cc(OC)c1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3CC(CO)C(O)C(O)C3O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.47 |
| AlogP: | -2.65 | Num_rotatable_bonds: | 15 |
| MolWt: | 976.89 | Num_heavy_atoms: | 69 |
| TPSA: | 384.11 | NumAromaticRings: | 4 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | 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 |
