Glycoside
GD137516
Name:
4,5-dihydroxy-3-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoateFormula:
C29H26O16Smiles:
O=C(C=Cc1ccc(O)cc1)OC1C(OC(=O)c2cc(O)c(O)c(O)c2)OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OAglycone:
COC(=O)c1cc(O)c(O)c(O)c1.O=C(O)C=Cc1ccc(O)cc1.O=C(O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.21 |
| AlogP: | 0.71 | Num_rotatable_bonds: | 8 |
| MolWt: | 630.51 | Num_heavy_atoms: | 45 |
| TPSA: | 270.2 | NumAromaticRings: | 3 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
AD00518
Formula: C7H6O5
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 1 |
| MolWt: | 170.12 | Num_heavy_atoms: | 12 |
| TPSA: | 97.99 | NumAromaticRings: | 1 |
