Glycoside
GD147775
Name:
Tricalysioside WFormula:
C42H60O17Smiles:
COc1cc(C=CC(=O)OCC2(O)COC(OCC3OC(OC4CCC5(C)C6CCC7CC6(CCC5C4(C)C=O)CC7(O)CO)C(O)C(O)C3O)C2O)cc(OC)c1OAglycone:
CC1(C=O)C(O)CCC2(C)C3CCC4CC3(CCC12)CC4(O)CO.COC(=O)C=Cc1cc(OC)c(O)c(OC)c1Sugarmoiety:
OC1OC(COC2OCC(O)(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.76 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 13 |
| MolWt: | 836.93 | Num_heavy_atoms: | 59 |
| TPSA: | 260.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD03982
Formula: C12H14O5
Smiles:
COC(=O)C=Cc1cc(OC)c(O)c(OC)c1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.25 |
| AlogP: | 1.6 | Num_rotatable_bonds: | 4 |
| MolWt: | 238.24 | Num_heavy_atoms: | 17 |
| TPSA: | 64.99 | NumAromaticRings: | 1 |
AD47579
Formula: C20H32O4
Smiles:
CC1(C=O)C(O)CCC2(C)C3CCC4CC3(CCC12)CC4(O)CO| HBA: | 4 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.95 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 336.47 | Num_heavy_atoms: | 24 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
