Glycoside
GD121632
Name:
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-[2,3-dihydroxy-5-({[5-hydroxy-6-(hydroxymethyl)-3,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxybenzoateFormula:
C68H52O44Smiles:
O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1Aglycone:
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(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 11 |
| HBD: | 25 | FractionCSP3: | 0.18 |
| AlogP: | 1.79 | Num_rotatable_bonds: | 15 |
| MolWt: | 1573.12 | Num_heavy_atoms: | 112 |
| TPSA: | 743.84 | 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 |
AD47039
Formula: C48H34O31
Smiles:
O=C(O)c1cc(O)c(O)c(Oc2c(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1| HBA: | 31 | RingCount: | 8 |
| HBD: | 18 | FractionCSP3: | 0.12 |
| AlogP: | 2.57 | Num_rotatable_bonds: | 9 |
| MolWt: | 1106.77 | Num_heavy_atoms: | 79 |
| TPSA: | 531.17 | NumAromaticRings: | 6 |
