Glycoside
GD155479
Name:
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]-3-[(2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]oxan-3-yl]carbamoyl}-2-acetamidoethyl)disulfanyl]-2-acetamidopropanamideFormula:
C34H58O24N4S2Smiles:
CC(O)=NC(CSSCC(N=C(C)O)C(O)=NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O)C(O)=NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1OAglycone:
CC(O)=NC(CSSCC(N=C(C)O)C(=N)O)C(=N)O.OC1C(O)C(O)C(O)C(O)C1O.OC1C(O)C(O)C(O)C(O)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 4 |
| HBD: | 20 | FractionCSP3: | 0.88 |
| AlogP: | -9.01 | Num_rotatable_bonds: | 17 |
| MolWt: | 970.98 | Num_heavy_atoms: | 64 |
| TPSA: | 490.96 | NumAromaticRings: | 0 |
Unique Aglycone
AD00421
Formula: C6H12O6
Smiles:
OC1C(O)C(O)C(O)C(O)C1O| HBA: | 6 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 1.0 |
| AlogP: | -3.83 | Num_rotatable_bonds: | 0 |
| MolWt: | 180.16 | Num_heavy_atoms: | 12 |
| TPSA: | 121.38 | NumAromaticRings: | 0 |
AD61676
Formula: C10H18O4N4S2
Smiles:
CC(O)=NC(CSSCC(N=C(C)O)C(=N)O)C(=N)O| HBA: | 8 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.6 |
| AlogP: | 2.13 | Num_rotatable_bonds: | 9 |
| MolWt: | 322.41 | Num_heavy_atoms: | 20 |
| TPSA: | 153.34 | NumAromaticRings: | 0 |
