Glycoside
GD142215
Name:
3-[(6-{[3-(6-aminopyridin-3-yl)-14,15-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,â·.0¹¹,¹â¶]heptadeca-2,4,6,11(16),12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acidFormula:
C31H32O13N2Smiles:
COc1ccc2c(c1OC)OC1c3c(cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3-c3ccc(=N)[nH]c3)OCC21Aglycone:
COC(=O)CC(=O)O.COc1ccc2c(c1OC)OC1c3c(cc(O)cc3-c3ccc(=N)[nH]c3)OCC21Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.39 |
| AlogP: | 0.99 | Num_rotatable_bonds: | 9 |
| MolWt: | 640.6 | Num_heavy_atoms: | 46 |
| TPSA: | 219.31 | NumAromaticRings: | 3 |
Unique Aglycone
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD57237
Formula: C22H20O5N2
Smiles:
COc1ccc2c(c1OC)OC1c3c(cc(O)cc3-c3ccc(=N)[nH]c3)OCC21| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.23 |
| AlogP: | 3.49 | Num_rotatable_bonds: | 3 |
| MolWt: | 392.41 | Num_heavy_atoms: | 29 |
| TPSA: | 96.79 | NumAromaticRings: | 3 |
