Glycoside
GD146850
Name:
3-{2,2-diamino-1-[6-({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]ethoxy}-3-oxopropanoic acidFormula:
C27H32O13N2Smiles:
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OCC21Aglycone:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.48 |
| AlogP: | -0.87 | Num_rotatable_bonds: | 9 |
| MolWt: | 592.55 | Num_heavy_atoms: | 42 |
| TPSA: | 231.71 | NumAromaticRings: | 2 |
Unique Aglycone
AD42327
Formula: C17H16O5
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21| HBA: | 5 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 3.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 300.31 | Num_heavy_atoms: | 22 |
| TPSA: | 57.15 | NumAromaticRings: | 2 |
AD45165
Formula: C5H10O4N2
Smiles:
NC(N)COC(=O)CC(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 4 |
| MolWt: | 162.14 | Num_heavy_atoms: | 11 |
| TPSA: | 115.64 | NumAromaticRings: | 0 |
