Glycoside
GD136433
Name:
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2,3,4-trihydroxy-5-methylcyclohexyl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acidFormula:
C55H88O22Smiles:
CC1CC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.CC1CC(O)C(O)C(O)C1OSugarmoiety:
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: | 22 | RingCount: | 9 |
| HBD: | 13 | FractionCSP3: | 0.93 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 11 |
| MolWt: | 1101.29 | Num_heavy_atoms: | 77 |
| TPSA: | 361.74 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD46185
Formula: C7H14O4
Smiles:
CC1CC(O)C(O)C(O)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
