Glycoside
GD145450
Name:
5-hydroxy-1-(3-{4-hydroxy-3-[(1H-imidazol-5-yl)methyl]phenyl}prop-2-enoyl)-3-{[3-(N'-methylcarbamimidamido)-1-phenylcyclopentyl]methyl}-6-{[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indole-2-carboxylic acidFormula:
C42H48O12N6Smiles:
CNC(=N)NC1CCC(CC2c3cc(O)c(OC4(O)OC(CO)C(O)C(O)C4O)cc3N(C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C(=O)O)(c2ccccc2)C1Aglycone:
CNC(=N)NC1CCC(CC2c3cc(O)c(O)cc3N(C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C(=O)O)(c2ccccc2)C1Sugarmoiety:
OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.38 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 12 |
| MolWt: | 828.88 | Num_heavy_atoms: | 60 |
| TPSA: | 294.27 | NumAromaticRings: | 4 |
Unique Aglycone
AD58386
Formula: C36H38O6N6
Smiles:
CNC(=N)NC1CCC(CC2c3cc(O)c(O)cc3N(C(=O)C=Cc3ccc(O)c(Cc4cnc[nH]4)c3)C2C(=O)O)(c2ccccc2)C1| HBA: | 12 | RingCount: | 6 |
| HBD: | 8 | FractionCSP3: | 0.28 |
| AlogP: | 4.34 | Num_rotatable_bonds: | 9 |
| MolWt: | 650.74 | Num_heavy_atoms: | 48 |
| TPSA: | 194.89 | NumAromaticRings: | 4 |
