Glycoside
GD121444
Name:
1-{1-amino-1H,2H,3H,3aH,9bH-cyclopenta[a]naphthalen-9b-yl}-7-hydroxy-4-(3-{4-hydroxy-3-[(1H-imidazol-5-yl)methyl]phenyl}prop-2-enoyl)-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3aH,4H,8bH-cyclopenta[b]indole-3a-carboxylic acidFormula:
C44H44O12N4Smiles:
NC1CCC2C=Cc3ccccc3C12C1C=CC2(C(=O)O)C1c1cc(O)c(OC3(O)OC(CO)C(O)C(O)C3O)cc1N2C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1Aglycone:
NC1CCC2C=Cc3ccccc3C12C1C=CC2(C(=O)O)C1c1cc(O)c(O)cc1N2C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.34 |
| AlogP: | 1.77 | Num_rotatable_bonds: | 9 |
| MolWt: | 820.85 | Num_heavy_atoms: | 60 |
| TPSA: | 272.38 | NumAromaticRings: | 4 |
Unique Aglycone
AD48887
Formula: C38H34O6N4
Smiles:
NC1CCC2C=Cc3ccccc3C12C1C=CC2(C(=O)O)C1c1cc(O)c(O)cc1N2C(=O)C=Cc1ccc(O)c(Cc2cnc[nH]2)c1| HBA: | 10 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.24 |
| AlogP: | 4.97 | Num_rotatable_bonds: | 6 |
| MolWt: | 642.71 | Num_heavy_atoms: | 48 |
| TPSA: | 173.0 | NumAromaticRings: | 4 |
