Glycoside
GD155376
Name:
2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 2,3,4-trihydroxy-5-({7,13,14-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-6-yl}oxy)benzoateFormula:
C34H24O22Smiles:
O=C(OC1C(O)C(CO)OC(O)C1OC(=O)c1cc(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)c(O)c(O)c1O)c1cc(O)c(O)c(O)c1Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(O)c1cc(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)c(O)c(O)c1OSugarmoiety:
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 |
AD61639
Formula: C21H10O13
Smiles:
O=C(O)c1cc(Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)c(O)c(O)c1O| 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 |
