Glycoside
GD144928
Name:
5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoateFormula:
C43H54O23Smiles:
CC(=O)OC1C(C)OC(OC2C(OC(=O)C=Cc3ccc(O)cc3)C(COC3OC(CO)C(O)C(O)C3O)OC(OCCc3ccc(O)c(O)c3)C2OC(C)=O)C(OC(C)=O)C1OC(C)=OAglycone:
O=C(O)C=Cc1ccc(O)cc1.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.56 |
| AlogP: | -0.61 | Num_rotatable_bonds: | 17 |
| MolWt: | 938.88 | Num_heavy_atoms: | 66 |
| TPSA: | 328.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD00021
Formula: C9H8O3
Smiles:
O=C(O)C=Cc1ccc(O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 2 |
| MolWt: | 164.16 | Num_heavy_atoms: | 12 |
| TPSA: | 57.53 | NumAromaticRings: | 1 |
AD00128
Formula: C8H10O3
Smiles:
OCCc1ccc(O)c(O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 154.16 | Num_heavy_atoms: | 11 |
| TPSA: | 60.69 | NumAromaticRings: | 1 |
Sugarmoiety
SD05577
CC(=O)OC1C(C)OC(OC2C(O)C(COC3OC(CO)C(O)C(O)C3O)OC(O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O