Glycoside
GD144163
Name:
9-({[3,4-dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}carbonyl)-2,2,6a,6b,9,12a-hexamethyl-10-(sulfooxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C36H56O16S2Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C(=O)OC6OC(CO)C(OS(=O)(=O)O)C(O)C6O)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C(=O)O)C5CCC43C)C2C1.O=S(=O)(O)OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.89 |
| AlogP: | 3.21 | Num_rotatable_bonds: | 8 |
| MolWt: | 808.96 | Num_heavy_atoms: | 54 |
| TPSA: | 260.72 | 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 |
AD57947
Formula: C30H46O8S
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 6.13 | Num_rotatable_bonds: | 4 |
| MolWt: | 566.76 | Num_heavy_atoms: | 39 |
| TPSA: | 138.2 | NumAromaticRings: | 0 |
