Glycoside
GD137894
Name:
2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-{[6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0â´,â¹.0¹â°,¹âµ]tricosa-4,6,8,10(15),11,13-hexaen-13-yl]oxy}-3,4,5-trihydroxybenzoateFormula:
C68H52O44Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC2C(O)C(COC3=O)OC(OC(=O)c3cc(O)c(O)c(O)c3)C2O)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(O)c1cc(O)c(O)c(O)c1.O=C(OC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(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
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 |
AD55688
Formula: C34H26O23
Smiles:
O=C(OC1OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1| HBA: | 23 | RingCount: | 6 |
| HBD: | 14 | FractionCSP3: | 0.18 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 5 |
| MolWt: | 802.56 | Num_heavy_atoms: | 57 |
| TPSA: | 397.65 | NumAromaticRings: | 4 |
