Glycoside
GD115357
Name:
5-{[3-({3,4-dihydroxy-5-[(3-hydroxybutanoyl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidFormula:
C45H72O17Smiles:
CC(O)CC(=O)OC1COC(OC2C(OC3CC4(C)C(=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC54C)C4CC(C)(C)CCC34C(=O)O)OC(CO)C(O)C2O)C(O)C1OAglycone:
CC(O)CC(=O)O.CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
OCC1OC(O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.91 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 10 |
| MolWt: | 885.05 | Num_heavy_atoms: | 62 |
| TPSA: | 282.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD10010
Formula: C30H48O6
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 6 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | 4.15 | Num_rotatable_bonds: | 2 |
| MolWt: | 504.71 | Num_heavy_atoms: | 36 |
| TPSA: | 118.22 | NumAromaticRings: | 0 |
AD13177
Formula: C4H8O3
Smiles:
CC(O)CC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.1 | Num_heavy_atoms: | 7 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
