Glycoside
GD115965
Name:
(6-{[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(4-{2-[3-(4-methoxyphenyl)prop-2-enamido]ethyl}phenoxy)-6-methyloxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl acetateFormula:
C42H55O20NSmiles:
COc1ccc(C=CC(O)=NCCc2ccc(OC3OC(C)C(OC(C)=O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3OC3OC(COC(C)=O)C(O)C(O)C3O)cc2)cc1Aglycone:
COC(C)=O.COC(C)=O.COc1ccc(C=CC(O)=NCCc2ccc(O)cc2)cc1Sugarmoiety:
CC(=O)OCC1OC(OC2C(O)OC(C)OC2OC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.57 |
| AlogP: | -0.53 | Num_rotatable_bonds: | 17 |
| MolWt: | 893.89 | Num_heavy_atoms: | 63 |
| TPSA: | 297.48 | 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 |
AD45963
Formula: C18H19O3N
Smiles:
COc1ccc(C=CC(O)=NCCc2ccc(O)cc2)cc1| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 3.61 | Num_rotatable_bonds: | 6 |
| MolWt: | 297.35 | Num_heavy_atoms: | 22 |
| TPSA: | 62.05 | NumAromaticRings: | 2 |
