Glycoside
GD149779
Name:
3-[2,2-diamino-1-(3,4,5-trihydroxy-6-{[14-(hydroxymethoxy)-15-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:
C34H38O14N4Smiles:
COc1c(OCO)ccc2c1OC1c3c(Cn4cc5cc[nH]c5c4)cc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OCC21Aglycone:
COc1c(OCO)ccc2c1OC1c3c(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: | 0.41 |
| AlogP: | -0.22 | Num_rotatable_bonds: | 12 |
| MolWt: | 726.69 | Num_heavy_atoms: | 52 |
| 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 |
AD48910
Formula: C24H22O6N2
Smiles:
COc1c(OCO)ccc2c1OC1c3c(Cn4cc5cc[nH]c5c4)cc(O)cc3OCC21| HBA: | 8 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 3.67 | Num_rotatable_bonds: | 5 |
| MolWt: | 434.45 | Num_heavy_atoms: | 32 |
| TPSA: | 98.1 | NumAromaticRings: | 4 |
