Glycoside
GD148844
Name:
2-{[3-(acetyloxy)-2-({7-[(6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl)oxy]-1,3b-dihydroxy-9a,11a-dimethyl-1-(6-methyl-3-oxoheptan-2-yl)-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl}oxy)-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 3-phenylprop-2-enoateFormula:
C53H76O21Smiles:
CC(=O)OC1C(OC2CC3C4(O)CC=C5CC(OC6OC(OO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2(O)C(C)C(=O)CCC(C)C)OCC(O)C1OC1OCC(O)C(O)C1OC(=O)C=Cc1ccccc1Aglycone:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3(O)CC=C4CC(O)CCC4(C)C3CCC21C.O=C(O)C=Cc1ccccc1Sugarmoiety:
CC(=O)OC1C(O)OCC(O)C1OC1OCC(O)C(O)C1O.OOC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.75 |
| AlogP: | 1.81 | Num_rotatable_bonds: | 16 |
| MolWt: | 1049.17 | Num_heavy_atoms: | 74 |
| TPSA: | 316.35 | NumAromaticRings: | 1 |
Unique Aglycone
AD00362
Formula: C9H8O2
Smiles:
O=C(O)C=Cc1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 2 |
| MolWt: | 148.16 | Num_heavy_atoms: | 11 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD59543
Formula: C27H44O5
Smiles:
CC(C)CCC(=O)C(C)C1(O)C(O)CC2C3(O)CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 5 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.89 |
| AlogP: | 3.77 | Num_rotatable_bonds: | 5 |
| MolWt: | 448.64 | Num_heavy_atoms: | 32 |
| TPSA: | 97.99 | NumAromaticRings: | 0 |
