Glycoside
GD138348
Name:
2,3,8-trihydroxy-8a-({[4-hydroxy-5-({3-[(3-hydroxy-2-methylbutanoyl)oxy]-2-methylbutanoyl}oxy)-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acidFormula:
C52H82O19Smiles:
CC(O)C(C)C(=O)OC(C)C(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3O)C(OC2OC(C)C(O)C(O)C2O)C1OAglycone:
CC(O)C(C)C(=O)OC(C)C(C)C(=O)O.CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1Sugarmoiety:
CC1OC(OC2C(O)OC(C)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.88 |
| AlogP: | 2.51 | Num_rotatable_bonds: | 11 |
| MolWt: | 1011.21 | Num_heavy_atoms: | 71 |
| TPSA: | 305.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD06481
Formula: C30H46O7
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.87 |
| AlogP: | 4.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 518.69 | Num_heavy_atoms: | 37 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
AD46201
Formula: C10H18O5
Smiles:
CC(O)C(C)C(=O)OC(C)C(C)C(=O)O| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 5 |
| MolWt: | 218.25 | Num_heavy_atoms: | 15 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
