Glycoside
GD137086
Name:
4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]-6-{[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]methyl}-2,5-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoateFormula:
C62H44O38Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1Aglycone:
COC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 38 | RingCount: | 9 |
| HBD: | 21 | FractionCSP3: | 0.1 |
| AlogP: | 3.58 | Num_rotatable_bonds: | 17 |
| MolWt: | 1397.0 | Num_heavy_atoms: | 100 |
| TPSA: | 644.46 | NumAromaticRings: | 8 |
Unique Aglycone
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 |
AD05131
Formula: C15H12O9
Smiles:
COC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1| HBA: | 9 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.07 |
| AlogP: | 1.22 | Num_rotatable_bonds: | 3 |
| MolWt: | 336.25 | Num_heavy_atoms: | 24 |
| TPSA: | 153.75 | NumAromaticRings: | 2 |
AD05132
Formula: C14H10O9
Smiles:
O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1| HBA: | 9 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.0 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 322.22 | Num_heavy_atoms: | 23 |
| TPSA: | 164.75 | NumAromaticRings: | 2 |
