Glycoside
GD129868
Name:
2-{[2-(5-{[5-(3-{3-[(2-amino-1-phenylcyclopentyl)methyl]-2-carboxy-5-hydroxy-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl}-3-oxoprop-1-en-1-yl)-2-hydroxyphenyl]methyl}-2H-imidazol-2-ylium-4-yl)ethyl]amino}-3H-pyrrol-3-ideFormula:
C46H50O12N6Smiles:
NC1CCCC1(CC1c2cc(O)c(OC3(O)OC(CO)C(O)C(O)C3O)cc2N(C(=O)C=Cc2ccc(O)c(CC3=NC=[N+]=C3CCNc3c[cH-]cn3)c2)C1C(=O)O)c1ccccc1Aglycone:
NC1CCCC1(CC1c2cc(O)c(O)cc2N(C(=O)C=Cc2ccc(O)c(CC3=NC=[N+]=C3CCNc3c[cH-]cn3)c2)C1C(=O)O)c1ccccc1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.37 |
| AlogP: | 1.18 | Num_rotatable_bonds: | 15 |
| MolWt: | 878.94 | Num_heavy_atoms: | 64 |
| TPSA: | 295.08 | NumAromaticRings: | 4 |
Unique Aglycone
AD52613
Formula: C40H40O6N6
Smiles:
NC1CCCC1(CC1c2cc(O)c(O)cc2N(C(=O)C=Cc2ccc(O)c(CC3=NC=[N+]=C3CCNc3c[cH-]cn3)c2)C1C(=O)O)c1ccccc1| HBA: | 12 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.28 |
| AlogP: | 4.39 | Num_rotatable_bonds: | 12 |
| MolWt: | 700.8 | Num_heavy_atoms: | 52 |
| TPSA: | 195.7 | NumAromaticRings: | 4 |
