Glycoside
GD146509
Name:
6-{[9-(acetyloxy)-10-{[5-(benzoyloxy)-4-{[3-(benzoyloxy)-2-methylbutanoyl]oxy}-3-hydroxyoxan-2-yl]oxy}-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acidFormula:
C68H94O25Smiles:
CC(=O)OC1C(OC2OCC(OC(=O)c3ccccc3)C(OC(=O)C(C)C(C)OC(=O)c3ccccc3)C2O)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21COAglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO.CC(OC(=O)c1ccccc1)C(C)C(=O)O.O=C(O)c1ccccc1Sugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 10 |
| HBD: | 10 | FractionCSP3: | 0.72 |
| AlogP: | 3.13 | Num_rotatable_bonds: | 17 |
| MolWt: | 1311.47 | Num_heavy_atoms: | 93 |
| TPSA: | 379.95 | NumAromaticRings: | 2 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD05891
Formula: C32H52O6
Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 2 |
| MolWt: | 532.76 | Num_heavy_atoms: | 38 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
AD45616
Formula: C12H14O4
Smiles:
CC(OC(=O)c1ccccc1)C(C)C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 1.95 | Num_rotatable_bonds: | 4 |
| MolWt: | 222.24 | Num_heavy_atoms: | 16 |
| TPSA: | 63.6 | NumAromaticRings: | 1 |
