Glycoside
GD138030
Name:
PterocephalineFormula:
C44H56O20N2Smiles:
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CC3C(C(=O)OC)=COC(OC4OC(CO)C(O)C(O)C4O)C3C2C)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21Aglycone:
C=CC1C(O)OC=C(C(=O)OC2CC3C(C(=O)OC)=COC(O)C3C2C)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.61 |
| AlogP: | -1.91 | Num_rotatable_bonds: | 13 |
| MolWt: | 932.93 | Num_heavy_atoms: | 66 |
| TPSA: | 334.94 | NumAromaticRings: | 2 |
Unique Aglycone
AD55738
Formula: C32H36O10N2
Smiles:
C=CC1C(O)OC=C(C(=O)OC2CC3C(C(=O)OC)=COC(O)C3C2C)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21| HBA: | 12 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.47 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 7 |
| MolWt: | 608.64 | Num_heavy_atoms: | 44 |
| TPSA: | 176.64 | NumAromaticRings: | 2 |
