Glycoside
GD152358
Name:
3-[2,2-diamino-1-(6-{[9-benzyl-15-(2-hydroxyethoxy)-3-{[6-(hydroxymethyl)-1H,5H-pyrrolo[3,4-b]pyrrol-5-yl]methyl}-14-methoxy-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:
C43H48O15N4Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4CO)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21Aglycone:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4CO)cc(O)cc3OC(Cc3ccccc3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.4 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 16 |
| MolWt: | 860.87 | Num_heavy_atoms: | 62 |
| TPSA: | 292.89 | NumAromaticRings: | 5 |
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 |
AD60675
Formula: C33H32O7N2
Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4CO)cc(O)cc3OC(Cc3ccccc3)C21| HBA: | 9 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.27 |
| AlogP: | 4.82 | Num_rotatable_bonds: | 9 |
| MolWt: | 568.63 | Num_heavy_atoms: | 42 |
| TPSA: | 118.33 | NumAromaticRings: | 5 |
