Glycoside
GD116650
Name:
10-({5-carboxy-3-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy]-2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl}oxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C48H76O17Smiles:
COC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)CC(C(=O)O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1OAglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6CC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1Sugarmoiety:
COC1OC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.92 |
| AlogP: | 2.71 | Num_rotatable_bonds: | 10 |
| MolWt: | 925.12 | Num_heavy_atoms: | 65 |
| TPSA: | 271.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD46366
Formula: C37H58O8
Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6CC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1| HBA: | 8 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.89 |
| AlogP: | 5.81 | Num_rotatable_bonds: | 4 |
| MolWt: | 630.86 | Num_heavy_atoms: | 45 |
| TPSA: | 144.52 | NumAromaticRings: | 0 |
