Glycoside
GD128898
Name:
3-[2,2-diamino-1-(6-{[14,15-dimethoxy-3-({1H,5H-pyrrolo[3,4-b]pyrrol-5-yl}methyl)-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:
C34H38O13N4Smiles:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OCC21Aglycone:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OCC21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.41 |
| AlogP: | 0.46 | Num_rotatable_bonds: | 11 |
| MolWt: | 710.69 | Num_heavy_atoms: | 51 |
| TPSA: | 252.43 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD48425
Formula: C24H22O5N2
Smiles:
COc1ccc2c(c1OC)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OCC21| HBA: | 7 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 4.35 | Num_rotatable_bonds: | 4 |
| MolWt: | 418.45 | Num_heavy_atoms: | 31 |
| TPSA: | 77.87 | NumAromaticRings: | 4 |
