Glycoside
GD147815
Name:
4,5,6-tris(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-21-yl]oxy}benzoateFormula:
C68H52O42Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=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)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1CCC(OC(=O)c3cc(O)c(O)c(O)c3)OC1COC2=O)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(OC1CCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)OCC2O1)c1cc(O)c(O)c(O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 42 | RingCount: | 11 |
| HBD: | 23 | FractionCSP3: | 0.18 |
| AlogP: | 3.85 | Num_rotatable_bonds: | 15 |
| MolWt: | 1541.12 | Num_heavy_atoms: | 110 |
| TPSA: | 703.38 | 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 |
AD59181
Formula: C34H26O21
Smiles:
O=C(OC1CCC2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)OCC2O1)c1cc(O)c(O)c(O)c1| HBA: | 21 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.18 |
| AlogP: | 2.66 | Num_rotatable_bonds: | 5 |
| MolWt: | 770.56 | Num_heavy_atoms: | 55 |
| TPSA: | 357.19 | NumAromaticRings: | 4 |
