Glycoside
GD136324
Name:
5-hydroxy-6-(hydroxymethyl)-2,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 2-[4-({[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoateFormula:
C61H48O40Smiles:
O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1ccc(C(=O)OC2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C2O)c(O)c1O)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)c1.O=C(OC1C(O)C(OC(=O)c2ccc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c2O)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 10 |
| HBD: | 23 | FractionCSP3: | 0.2 |
| AlogP: | 0.81 | Num_rotatable_bonds: | 13 |
| MolWt: | 1421.02 | Num_heavy_atoms: | 101 |
| TPSA: | 677.08 | NumAromaticRings: | 7 |
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 |
AD55100
Formula: C41H30O27
Smiles:
O=C(OC1C(O)C(OC(=O)c2ccc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c2O)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1| HBA: | 27 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.15 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 7 |
| MolWt: | 954.66 | Num_heavy_atoms: | 68 |
| TPSA: | 464.41 | NumAromaticRings: | 5 |
