Glycoside
GD142601
Name:
6-{[8a-({[3,4-dihydroxy-6-(hydroxymethyl)-5-(sulfooxy)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acidFormula:
C53H82O28SSmiles:
CC1(C)CCC2(C(=O)OC3OC(CO)C(OS(=O)(=O)O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC(OCC(=O)O)C(O)C(=O)O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.O=C(O)COC(O)C(O)C(=O)O.O=S(=O)(O)OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 8 |
| HBD: | 13 | FractionCSP3: | 0.89 |
| AlogP: | -1.04 | Num_rotatable_bonds: | 18 |
| MolWt: | 1199.28 | Num_heavy_atoms: | 82 |
| TPSA: | 448.48 | 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 |
AD00086
Formula: C30H48O3
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1| HBA: | 3 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 7.23 | Num_rotatable_bonds: | 1 |
| MolWt: | 456.71 | Num_heavy_atoms: | 33 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD47215
Formula: C5H8O7
Smiles:
O=C(O)COC(O)C(O)C(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | -2.15 | Num_rotatable_bonds: | 5 |
| MolWt: | 180.11 | Num_heavy_atoms: | 12 |
| TPSA: | 124.29 | NumAromaticRings: | 0 |
