Glycoside
GD121105
Name:
2-{[1-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}pentanedioic acidFormula:
C25H29O11N3Smiles:
CC(OC1OC(CO)C(O)C(O)C1O)c1nc(C(=O)NC(CCC(=O)O)C(=O)O)cc2c1[nH]c1ccccc12Aglycone:
CC(O)c1nc(C(=O)NC(CCC(=O)O)C(=O)O)cc2c1[nH]c1ccccc12Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.44 |
| AlogP: | -0.36 | Num_rotatable_bonds: | 10 |
| MolWt: | 547.52 | Num_heavy_atoms: | 39 |
| TPSA: | 231.76 | NumAromaticRings: | 3 |
Unique Aglycone
AD48715
Formula: C19H19O6N3
Smiles:
CC(O)c1nc(C(=O)NC(CCC(=O)O)C(=O)O)cc2c1[nH]c1ccccc12| HBA: | 9 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.26 |
| AlogP: | 1.82 | Num_rotatable_bonds: | 7 |
| MolWt: | 385.38 | Num_heavy_atoms: | 28 |
| TPSA: | 152.61 | NumAromaticRings: | 3 |
