Glycoside
GD133943
Name:
Penicimarin DFormula:
C19H22O11Smiles:
CC(=O)OCC1OC(OCc2c(C)oc(=O)c3c(O)cc(O)cc23)C(O)C(O)C1OAglycone:
COC(C)=O.Cc1oc(=O)c2c(O)cc(O)cc2c1COSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.47 |
| AlogP: | -0.6 | Num_rotatable_bonds: | 5 |
| MolWt: | 426.37 | Num_heavy_atoms: | 30 |
| TPSA: | 176.12 | NumAromaticRings: | 2 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD54187
Formula: C11H10O5
Smiles:
Cc1oc(=O)c2c(O)cc(O)cc2c1CO| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.18 |
| AlogP: | 1.0 | Num_rotatable_bonds: | 1 |
| MolWt: | 222.2 | Num_heavy_atoms: | 16 |
| TPSA: | 90.9 | NumAromaticRings: | 2 |
