Glycoside
GD139434
Name:
[3-hydroxy-4,5,6-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 2,3,4-trihydroxy-6-{[3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(23),2(7),3,5,19,21-hexaen-5-yl]oxy}benzoateFormula:
C75H56O48Smiles:
O=C(OC1OC(COC(=O)c2c(Oc3cc4c(c(O)c3O)-c3c(cc(O)c(O)c3O)C(=O)OCC3OC(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c5cc(O)c(O)c(O)c5)C3OC4=O)cc(O)c(O)c2O)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(O)c1Aglycone:
COC(=O)c1c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OCC2OC(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C2OC3=O)cc(O)c(O)c1O.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(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 48 | RingCount: | 12 |
| HBD: | 27 | FractionCSP3: | 0.16 |
| AlogP: | 2.77 | Num_rotatable_bonds: | 17 |
| MolWt: | 1725.23 | Num_heavy_atoms: | 123 |
| TPSA: | 810.6 | NumAromaticRings: | 9 |
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 |
AD56226
Formula: C49H36O31
Smiles:
COC(=O)c1c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OCC2OC(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c4cc(O)c(O)c(O)c4)C2OC3=O)cc(O)c(O)c1O| HBA: | 31 | RingCount: | 8 |
| HBD: | 17 | FractionCSP3: | 0.14 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 9 |
| MolWt: | 1120.8 | Num_heavy_atoms: | 80 |
| TPSA: | 520.17 | NumAromaticRings: | 6 |
