Glycoside
GD130820
Name:
5-hydroxy-6-(hydroxymethyl)-2,4-bis(3,4,5-trihydroxybenzoyloxy)oxan-3-yl 2-{[4,5,18,19,20,23,24,25,37,38-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.2.2.0³,â¸.0¹¹,³³.0¹³,³¹.0¹â¶,²¹.0²²,²â·]tetraconta-1(38),3(8),4,6,16,18,20,22(27),23,25,36,39-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoateFormula:
C68H50O44Smiles:
O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1ccc(c(O)c1O)C(=O)OC1OC3COC(=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)C1OC2=O)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(OC1C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OCC2OC2OC(=O)c3ccc(c(O)c3O)Oc3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 44 | RingCount: | 13 |
| HBD: | 24 | FractionCSP3: | 0.18 |
| AlogP: | 2.19 | Num_rotatable_bonds: | 11 |
| MolWt: | 1571.1 | Num_heavy_atoms: | 112 |
| TPSA: | 732.84 | 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 |
AD53005
Formula: C48H32O31
Smiles:
O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OCC2OC2OC(=O)c3ccc(c(O)c3O)Oc3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1| HBA: | 31 | RingCount: | 10 |
| HBD: | 17 | FractionCSP3: | 0.12 |
| AlogP: | 2.97 | Num_rotatable_bonds: | 5 |
| MolWt: | 1104.75 | Num_heavy_atoms: | 79 |
| TPSA: | 520.17 | NumAromaticRings: | 6 |
