Glycoside
GD022467
Name:
2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 3,4,5-trihydroxy-2-({6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0â´,¹â¶.0¹¹,¹âµ]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-7-yl}oxy)benzoateFormula:
C34H24O22Smiles:
O=C(O[C@@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)C(O)O[C@H](CO)[C@H]1O)c1cc(O)c(O)c(O)c1Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(O)c(O)c(O)c1Oc1c(O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.18 |
| AlogP: | 0.45 | Num_rotatable_bonds: | 7 |
| MolWt: | 784.54 | Num_heavy_atoms: | 56 |
| TPSA: | 374.24 | NumAromaticRings: | 6 |
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 |
AD15229
Formula: C21H10O13
Smiles:
O=C(O)c1cc(O)c(O)c(O)c1Oc1c(O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.0 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 3 |
| MolWt: | 470.3 | Num_heavy_atoms: | 34 |
| TPSA: | 228.33 | NumAromaticRings: | 5 |
