Glycoside
GD115193
Name:
6-{[9-(acetyloxy)-8-hydroxy-10-({3-hydroxy-6-methyl-4,5-bis[(2-methylbut-2-enoyl)oxy]oxan-2-yl}oxy)-4,8a-bis(hydroxymethyl)-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-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C54H82O19Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(C)=O)C3(CO)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)C)C(O)C1OC(=O)C(C)=CCAglycone:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO.CC=C(C)C(=O)O.CC=C(C)C(=O)OSugarmoiety:
CC1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.81 |
| AlogP: | 3.4 | Num_rotatable_bonds: | 12 |
| MolWt: | 1035.23 | Num_heavy_atoms: | 73 |
| 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 |
AD12345
Formula: C32H52O7
Smiles:
CC(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C21CO| HBA: | 7 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.91 |
| AlogP: | 3.6 | Num_rotatable_bonds: | 3 |
| MolWt: | 548.76 | Num_heavy_atoms: | 39 |
| TPSA: | 127.45 | NumAromaticRings: | 0 |
