Glycoside
GD150232
Name:
2-[(6-{[(2-carboxy-4-hydroxy-6-{[4-hydroxy-6-methyl-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl]oxy}-5-(sulfoamino)oxan-3-yl)oxy]methyl}-4-hydroxy-5-(sulfoamino)-2-(sulfomethyl)oxan-3-yl)oxy]-4-hydroxy-3-(sulfoamino)-3,4-dihydro-2H-pyran-6-carboxylic acidFormula:
C26H44O33N4S6Smiles:
CC1OC(CS(=O)(=O)O)C(OC2OC(C(=O)O)C(OCC3OC(CS(=O)(=O)O)C(OC4OC(C(=O)O)=CC(O)C4NS(=O)(=O)O)C(O)C3NS(=O)(=O)O)C(O)C2NS(=O)(=O)O)C(O)C1NS(=O)(=O)OAglycone:
CC1OC(CS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O.NS(=O)(=O)O.O=C(O)C1=CC(O)C(NS(=O)(=O)O)C(OC2C(CS(=O)(=O)O)OC(CO)C(NS(=O)(=O)O)C2O)O1Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 4 |
| HBD: | 16 | FractionCSP3: | 0.85 |
| AlogP: | -9.91 | Num_rotatable_bonds: | 21 |
| MolWt: | 1133.04 | Num_heavy_atoms: | 69 |
| TPSA: | 594.47 | NumAromaticRings: | 0 |
Unique Aglycone
AD00083
Formula: H3O3NS
Smiles:
NS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.09 | Num_heavy_atoms: | 5 |
| TPSA: | 80.39 | NumAromaticRings: | 0 |
AD57420
Formula: C13H22O17N2S3
Smiles:
O=C(O)C1=CC(O)C(NS(=O)(=O)O)C(OC2C(CS(=O)(=O)O)OC(CO)C(NS(=O)(=O)O)C2O)O1| HBA: | 19 | RingCount: | 2 |
| HBD: | 9 | FractionCSP3: | 0.77 |
| AlogP: | -5.41 | Num_rotatable_bonds: | 10 |
| MolWt: | 574.52 | Num_heavy_atoms: | 35 |
| TPSA: | 312.85 | NumAromaticRings: | 0 |
AD60024
Formula: C7H15O9NS2
Smiles:
CC1OC(CS(=O)(=O)O)C(O)C(O)C1NS(=O)(=O)O| HBA: | 10 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -2.86 | Num_rotatable_bonds: | 4 |
| MolWt: | 321.33 | Num_heavy_atoms: | 19 |
| TPSA: | 170.46 | NumAromaticRings: | 0 |
