Glycoside
GD114517
Name:
3-(3,4-dihydroxyphenyl)-2-{[3-(3,4-dihydroxyphenyl)-3-(2-{2-[(5-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]ethyl}-4,5-dihydroxyphenyl)propanoyl]oxy}propanoic acidFormula:
C46H50O23Smiles:
O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(OCCc2cc(O)c(O)cc2C(CC(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)c2ccc(O)c(O)c2)C(O)C1OC1OCC(O)C(O)C1OAglycone:
O=C(CC(c1ccc(O)c(O)c1)c1cc(O)c(O)cc1CCO)OC(Cc1ccc(O)c(O)c1)C(=O)O.O=C(O)C=Cc1ccc(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.37 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 18 |
| MolWt: | 970.88 | Num_heavy_atoms: | 69 |
| TPSA: | 389.81 | NumAromaticRings: | 4 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | NumAromaticRings: | 1 |
AD45106
Formula: C26H26O11
Smiles:
O=C(CC(c1ccc(O)c(O)c1)c1cc(O)c(O)cc1CCO)OC(Cc1ccc(O)c(O)c1)C(=O)O| HBA: | 11 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.23 |
| AlogP: | 2.22 | Num_rotatable_bonds: | 10 |
| MolWt: | 514.48 | Num_heavy_atoms: | 37 |
| TPSA: | 205.21 | NumAromaticRings: | 3 |
