Glycoside
GD120199
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-(3,4-dihydroxyphenyl)prop-2-enoateFormula:
C43H54O24Smiles:
CC(=O)OC1C(C)OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)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)c(O)c1.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: | 24 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.56 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 17 |
| MolWt: | 954.88 | Num_heavy_atoms: | 67 |
| TPSA: | 348.72 | NumAromaticRings: | 2 |
Unique Aglycone
AD00127
Formula: C9H8O4
Smiles:
O=C(O)C=Cc1ccc(O)c(O)c1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 2 |
| MolWt: | 180.16 | Num_heavy_atoms: | 13 |
| TPSA: | 77.76 | 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