Glycoside
GD142948
Name:
2-hydroxy-4,5-bis(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[3,4,5,13,21,22-hexahydroxy-8,17-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14-dioxatetracyclo[16.4.0.0²,â·.0¹â°,¹âµ]docosa-1(18),2,4,6,19,21-hexaen-20-yl]oxy}-3,4,5-trihydroxybenzoateFormula:
C68H52O43Smiles:
O=C(OCC1OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(CC3=O)OC(O)C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(O)c(O)c(O)c2)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)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)c1.O=C(OC1C(O)OC2CC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 43 | RingCount: | 11 |
| HBD: | 25 | FractionCSP3: | 0.18 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 15 |
| MolWt: | 1557.12 | Num_heavy_atoms: | 111 |
| TPSA: | 734.61 | NumAromaticRings: | 8 |
Unique Aglycone
AD00121
Formula: C8H8O5
Smiles:
COC(=O)c1cc(O)c(O)c(O)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.12 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 184.15 | Num_heavy_atoms: | 13 |
| TPSA: | 86.99 | NumAromaticRings: | 1 |
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 |
AD57513
Formula: C41H30O26
Smiles:
O=C(OC1C(O)OC2CC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1| HBA: | 26 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.15 |
| AlogP: | 2.0 | Num_rotatable_bonds: | 7 |
| MolWt: | 938.67 | Num_heavy_atoms: | 67 |
| TPSA: | 455.18 | NumAromaticRings: | 5 |
