Glycoside
GD133786
Name:
3-[(2-amino-1-phenylcyclopentyl)methyl]-5-hydroxy-1-{3-[4-hydroxy-3-(4-{[(1H-pyrrol-2-yl)amino]methyl}-4,5,6,7-tetrahydro-1H-1,3-benzodiazol-7-yl)phenyl]prop-2-enoyl}-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acidFormula:
C48H54O12N6Smiles:
NC1CCCC1(CC1c2cc(O)c(OC3(O)OC(CO)C(O)C(O)C3O)cc2N(C(=O)C=Cc2ccc(O)c(C3CCC(CNc4ccc[nH]4)c4nc[nH]c43)c2)C1C(=O)O)c1ccccc1Aglycone:
NC1CCCC1(CC1c2cc(O)c(O)cc2N(C(=O)C=Cc2ccc(O)c(C3CCC(CNc4ccc[nH]4)c4nc[nH]c43)c2)C1C(=O)O)c1ccccc1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.4 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 13 |
| MolWt: | 906.99 | Num_heavy_atoms: | 66 |
| TPSA: | 300.2 | NumAromaticRings: | 5 |
Unique Aglycone
AD54129
Formula: C42H44O6N6
Smiles:
NC1CCCC1(CC1c2cc(O)c(O)cc2N(C(=O)C=Cc2ccc(O)c(C3CCC(CNc4ccc[nH]4)c4nc[nH]c43)c2)C1C(=O)O)c1ccccc1| HBA: | 12 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.31 |
| AlogP: | 6.41 | Num_rotatable_bonds: | 10 |
| MolWt: | 728.85 | Num_heavy_atoms: | 54 |
| TPSA: | 200.82 | NumAromaticRings: | 5 |
