Glycoside
GD148602
Name:
2-[6-hydroxy-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-6a-({[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-2-yl]prop-2-enoic acidFormula:
C42H66O16Smiles:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)CC32C)C1(C)CCCOAglycone:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)C(O)CC32C)C1(C)CCCOSugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.86 |
| AlogP: | 0.52 | Num_rotatable_bonds: | 11 |
| MolWt: | 826.97 | Num_heavy_atoms: | 58 |
| TPSA: | 273.36 | NumAromaticRings: | 0 |
Unique Aglycone
AD49350
Formula: C30H46O6
Smiles:
C=C(C(=O)O)C1CCC2(C)C(CC=C3C4CC(C)(C)CCC4(C(=O)O)C(O)CC32C)C1(C)CCCO| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.8 |
| AlogP: | 5.44 | Num_rotatable_bonds: | 6 |
| MolWt: | 502.69 | Num_heavy_atoms: | 36 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
