Glycoside
GD123502
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[15-(2-hydroxyethoxy)-14-methoxy-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}oxan-2-yl)ethoxy]-3-oxopropanoic acidFormula:
C35H40O14N4Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OCC21Aglycone:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OCC21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.43 |
| AlogP: | -0.18 | Num_rotatable_bonds: | 13 |
| MolWt: | 740.72 | Num_heavy_atoms: | 53 |
| TPSA: | 272.66 | 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 |
AD49849
Formula: C25H24O6N2
Smiles:
COc1ccc2c(c1OCCO)OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OCC21| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.28 |
| AlogP: | 3.71 | Num_rotatable_bonds: | 6 |
| MolWt: | 448.48 | Num_heavy_atoms: | 33 |
| TPSA: | 98.1 | NumAromaticRings: | 4 |
