Glycoside
GD136520
Name:
3-{[2-({8-[1-(acetyloxy)-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0â´,¹².0âµ,¹â°.0¹â¶,²¹]docos-13-en-18-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acidFormula:
C40H60O14Smiles:
CC(=O)OC(C1CC(C)C2C(O)(O1)C(O)C1(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5OC(=O)CC(=O)O)CCC45CC35CCC21C)C(C)(C)OAglycone:
CC(=O)OC(C1CC(C)C2C(O)(O1)C(O)C1(C)C3=CCC4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O.O=C(O)CC(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.88 |
| AlogP: | 2.59 | Num_rotatable_bonds: | 8 |
| MolWt: | 764.91 | Num_heavy_atoms: | 54 |
| TPSA: | 218.74 | NumAromaticRings: | 0 |
Unique Aglycone
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD20050
Formula: C32H50O7
Smiles:
CC(=O)OC(C1CC(C)C2C(O)(O1)C(O)C1(C)C3=CCC4C(C)(C)C(O)CCC45CC35CCC21C)C(C)(C)O| HBA: | 7 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.91 |
| AlogP: | 4.1 | Num_rotatable_bonds: | 3 |
| MolWt: | 546.75 | Num_heavy_atoms: | 39 |
| TPSA: | 116.45 | NumAromaticRings: | 0 |
