Glycoside
GD158278
Name:
(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-[(4-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)-3-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoateFormula:
C57H72O32Smiles:
COc1cc(C=CC(=O)OC2C(CO)OC(CO)(OC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)ccc1OAglycone:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1.COc1cc(C=CC(=O)O)cc(OC)c1OC.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
OCC1OC(OC2C(CO)OC(OC3C(OC4(CO)OC(CO)C(O)C4O)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 7 |
| HBD: | 13 | FractionCSP3: | 0.53 |
| AlogP: | -3.49 | Num_rotatable_bonds: | 26 |
| MolWt: | 1269.17 | Num_heavy_atoms: | 89 |
| TPSA: | 461.88 | NumAromaticRings: | 3 |
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 |
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 |
AD17348
Formula: C12H14O5
Smiles:
COc1cc(C=CC(=O)O)cc(OC)c1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 5 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
