Glycoside
GD014083
Name:
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4R,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-EnoateFormula:
C35H46O19Smiles:
COc1cc(C=CC(=O)O[C@@H]2[C@H](CO)O[C@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.OCCc1ccc(O)c(O)c1Sugarmoiety:
CC1OC(OC2C(O)C(O)OC(CO)C2O)C(OC2OCC(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.57 |
| AlogP: | -2.25 | Num_rotatable_bonds: | 13 |
| MolWt: | 770.73 | Num_heavy_atoms: | 54 |
| TPSA: | 293.21 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD00175
Formula: C10H10O4
Smiles:
COc1cc(C=CC(=O)O)ccc1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
