Glycoside
GD116782
Name:
{[6-({1-acetyl-9a,11a-dimethyl-11-[(3-methylbut-2-enoyl)oxy]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-3-{[3-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}sulfonic acidFormula:
C53H84O22SSmiles:
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(COS(=O)(=O)O)OC(OC5CCC6(C)C(=CCC7C6CC(OC(=O)C=C(C)C)C6(C)C(C(C)=O)CCC76)C5)C(O)C4O)C(O)C3OC)CC2OC)OC(C)C1OAglycone:
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CC(OC(=O)C=C(C)C)C12C.COS(=O)(=O)OSugarmoiety:
COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(O)OC(O)C(O)C4O)C(O)C3OC)CC2OC)OC(C)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.89 |
| AlogP: | 3.23 | Num_rotatable_bonds: | 17 |
| MolWt: | 1105.3 | Num_heavy_atoms: | 76 |
| TPSA: | 289.42 | NumAromaticRings: | 0 |
Unique Aglycone
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD46448
Formula: C26H38O4
Smiles:
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CC(OC(=O)C=C(C)C)C12C| HBA: | 4 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.77 |
| AlogP: | 5.0 | Num_rotatable_bonds: | 3 |
| MolWt: | 414.59 | Num_heavy_atoms: | 30 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
