Glycoside
GD146890
Name:
6-{[9-(acetyloxy)-4-ethyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-hydroxy-3,5-bis[(2-methylbut-2-enoyl)oxy]oxane-2-carboxylic acidFormula:
C55H84O19Smiles:
CC=C(C)C(=O)OC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)C(OC6OC(CO)C(O)C(O)C6O)C(OC(C)=O)C5(CO)C(O)CC34C)C2(C)CC)OC(C(=O)O)C(OC(=O)C(C)=CC)C1OAglycone:
CC=C(C)C(=O)O.CC=C(C)C(=O)O.CCC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(O)C(OC(C)=O)C3(CO)C(O)CC21CSugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.82 |
| AlogP: | 3.79 | Num_rotatable_bonds: | 13 |
| MolWt: | 1049.26 | Num_heavy_atoms: | 74 |
| TPSA: | 294.73 | NumAromaticRings: | 0 |
Unique Aglycone
AD00342
Formula: C5H8O2
Smiles:
CC=C(C)C(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.4 |
| AlogP: | 1.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 100.12 | Num_heavy_atoms: | 7 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD56283
Formula: C33H54O6
Smiles:
CCC1(C)C(O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(O)C(OC(C)=O)C3(CO)C(O)CC21C| HBA: | 6 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 5.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 546.79 | Num_heavy_atoms: | 39 |
| TPSA: | 107.22 | NumAromaticRings: | 0 |
