Glycoside
GD138556
Name:
3-{2,2-diamino-1-[6-({9-benzyl-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:
C34H38O13N2Smiles:
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(C(OC(=O)CC(=O)O)C(N)N)C(O)C(O)C4O)cc3OC(Cc3ccccc3)C21Aglycone:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC(Cc3ccccc3)C21.NC(N)COC(=O)CC(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.41 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 11 |
| MolWt: | 682.68 | Num_heavy_atoms: | 49 |
| TPSA: | 231.71 | NumAromaticRings: | 3 |
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 |
AD55912
Formula: C24H22O5
Smiles:
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OC(Cc3ccccc3)C21| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 4.63 | Num_rotatable_bonds: | 4 |
| MolWt: | 390.44 | Num_heavy_atoms: | 29 |
| TPSA: | 57.15 | NumAromaticRings: | 3 |
