Glycoside
GD151749
Name:
21-[6-({[2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyloxy)oxan-3-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-3,4,5,13,22,23-hexahydroxy-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-12-yl 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0â´,¹â¶.0¹¹,¹âµ]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoateFormula:
C68H48O44Smiles:
O=C(OC1C(O)C(CO)OC(O)C1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC1C(COC2=O)OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1Aglycone:
O=C(O)c1cc(O)c(O)c(O)c1.O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)C(O)OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)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: | 1.54 | Num_rotatable_bonds: | 13 |
| MolWt: | 1569.09 | Num_heavy_atoms: | 112 |
| TPSA: | 740.66 | NumAromaticRings: | 10 |
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 |
AD60485
Formula: C55H34O35
Smiles:
O=C(OC1C(OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)C(O)OC2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1| HBA: | 35 | RingCount: | 11 |
| HBD: | 19 | FractionCSP3: | 0.11 |
| AlogP: | 3.3 | Num_rotatable_bonds: | 9 |
| MolWt: | 1254.84 | Num_heavy_atoms: | 90 |
| TPSA: | 594.75 | NumAromaticRings: | 9 |
