Glycoside
GD148137
Name:
(6-{[5,17-dihydroxy-6-(hydroxymethyl)-20-(4-hydroxyphenyl)-16,18-dimethoxy-2,11-dioxo-3,7,10-trioxatetracyclo[10.8.0.0â´,â¸.0¹â´,¹â¹]icosa-12,14,16,18-tetraen-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3-{4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}prop-2-enoateFormula:
C47H52O23Smiles:
COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)C=Cc2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3OAglycone:
COC(=O)C=Cc1ccc(O)cc1.COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(O)(CO)C3OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.47 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 12 |
| MolWt: | 984.91 | Num_heavy_atoms: | 70 |
| TPSA: | 345.81 | NumAromaticRings: | 3 |
Unique Aglycone
AD00020
Formula: C10H10O3
Smiles:
COC(=O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.58 | Num_rotatable_bonds: | 2 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
AD59293
Formula: C26H26O12
Smiles:
COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(O)(CO)C3O| HBA: | 12 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.38 |
| AlogP: | 0.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 530.48 | Num_heavy_atoms: | 38 |
| TPSA: | 181.44 | NumAromaticRings: | 2 |
