Glycoside
GD143119
Name:
4,5-dihydroxy-2-{[7-hydroxy-1-(6-hydroxy-6-methylhept-4-en-2-yl)-9a,11a-dimethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}oxan-3-yl 3,4,5-trimethoxybenzoateFormula:
C48H72O17Smiles:
COc1cc(C(=O)OC2C(OC3CC4C5CC=C6CC(O)CC(OC7OC(CO)C(O)C(O)C7O)C6(C)C5CCC4(C)C3C(C)CC=CC(C)(C)O)OCC(O)C2O)cc(OC)c1OCAglycone:
CC(CC=CC(C)(C)O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21C.COc1cc(C(=O)O)cc(OC)c1OCSugarmoiety:
OC1COC(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.77 |
| AlogP: | 2.4 | Num_rotatable_bonds: | 14 |
| MolWt: | 921.09 | Num_heavy_atoms: | 65 |
| TPSA: | 252.75 | NumAromaticRings: | 1 |
Unique Aglycone
AD07161
Formula: C10H12O5
Smiles:
COc1cc(C(=O)O)cc(OC)c1OC| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.3 |
| AlogP: | 1.41 | Num_rotatable_bonds: | 4 |
| MolWt: | 212.2 | Num_heavy_atoms: | 15 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD57571
Formula: C27H44O4
Smiles:
CC(CC=CC(C)(C)O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.85 |
| AlogP: | 4.22 | Num_rotatable_bonds: | 4 |
| MolWt: | 432.65 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
