Glycoside
GD029025
Name:
2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 2-{[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.0³,â¸.0¹¹,³³.0¹³,³¹.0¹â¶,²¹.0²²,²â·]tetraconta-1(40),3(8),4,6,16,18,20,22(27),23,25,36,38-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoateFormula:
C61H46O40Smiles:
O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(Oc3c(C(=O)O[C@@H]4C(O)O[C@H](CO)[C@H](O)[C@H]4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c(O)c2Oc2cc1cc(O)c2OAglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C1OC2OC3COC(=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)C2OC(=O)c2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2Oc2cc1cc(O)c2OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 40 | RingCount: | 11 |
| HBD: | 22 | FractionCSP3: | 0.2 |
| AlogP: | 1.21 | Num_rotatable_bonds: | 9 |
| MolWt: | 1419.0 | Num_heavy_atoms: | 101 |
| TPSA: | 666.08 | 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 |
AD07148
Formula: C48H32O31
Smiles:
O=C1OC2OC3COC(=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)C2OC(=O)c2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2Oc2cc1cc(O)c2O| HBA: | 31 | RingCount: | 9 |
| HBD: | 17 | FractionCSP3: | 0.12 |
| AlogP: | 2.97 | Num_rotatable_bonds: | 5 |
| MolWt: | 1104.75 | Num_heavy_atoms: | 79 |
| TPSA: | 520.17 | NumAromaticRings: | 6 |
