Glycoside
GD122001
Name:
4-({2-[(2-{[6-amino-1-hydroxy-2-({hydroxy[4-({4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl}oxy)-5-(hydroxymethyl)pyrrolidin-2-yl]methylidene}amino)hexylidene]amino}-3-({4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl}oxy)-1-hydroxybutylidene)amino]-1,3-dihydroxypropylidene}amino)-4-[(1-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl]butanoic acidFormula:
C43H73O27N9SSmiles:
CC(O)=NC1C(OC(C)C(N=C(O)C(CCCCN)N=C(O)C2CC(OC3OC(CO)C(OS(=O)(=O)O)C(O)C3N=C(C)O)C(CO)N2)C(O)=NC(CO)C(O)=NC(CCC(=O)O)C(O)=NC(CO)C(=O)O)OC(CO)C(O)C1OAglycone:
CC(O)C(N=C(O)C(CCCCN)N=C(O)C1CC(O)C(CO)N1)C(O)=NC(CO)C(O)=NC(CCC(=O)O)C(O)=NC(CO)C(=O)O.O=S(=O)(O)OSugarmoiety:
CC(O)=NC1C(O)OC(CO)C(O)C1O.CC(O)=NC1C(O)OC(CO)C(O)C1OOther Identifiers
Properties
| HBA: | 36 | RingCount: | 3 |
| HBD: | 21 | FractionCSP3: | 0.79 |
| AlogP: | -5.42 | Num_rotatable_bonds: | 32 |
| MolWt: | 1180.16 | Num_heavy_atoms: | 80 |
| TPSA: | 603.14 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD49137
Formula: C27H47O14N7
Smiles:
CC(O)C(N=C(O)C(CCCCN)N=C(O)C1CC(O)C(CO)N1)C(O)=NC(CO)C(O)=NC(CCC(=O)O)C(O)=NC(CO)C(=O)O| HBA: | 21 | RingCount: | 1 |
| HBD: | 15 | FractionCSP3: | 0.74 |
| AlogP: | -2.86 | Num_rotatable_bonds: | 22 |
| MolWt: | 693.71 | Num_heavy_atoms: | 48 |
| TPSA: | 376.75 | NumAromaticRings: | 0 |
