Glycoside
GD120294
Name:
2,4,5-tris(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 2-[5-({[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,â·.0¹â°,¹âµ]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoateFormula:
C75H56O48Smiles:
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(C(=O)OC3OC4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)OC4C(OC(=O)c4cc(O)c(O)c(O)c4)C3O)cc(O)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(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 48 | RingCount: | 12 |
| HBD: | 27 | FractionCSP3: | 0.16 |
| AlogP: | 2.77 | Num_rotatable_bonds: | 17 |
| MolWt: | 1725.23 | Num_heavy_atoms: | 123 |
| TPSA: | 810.6 | NumAromaticRings: | 9 |
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 |
AD48307
Formula: C41H30O27
Smiles:
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(Oc2c(C(=O)O)cc(O)c(O)c2O)c1| HBA: | 27 | RingCount: | 7 |
| HBD: | 16 | FractionCSP3: | 0.15 |
| AlogP: | 1.59 | Num_rotatable_bonds: | 7 |
| MolWt: | 954.66 | Num_heavy_atoms: | 68 |
| TPSA: | 464.41 | NumAromaticRings: | 5 |
