Glycoside
GD149799
Name:
2-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-3,5-dihydroxy-6-methyloxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C44H50O23Smiles:
COc1cc(C=CC(=O)OC2C(O)C(C)OC(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)c(OC)c(O)c5c4=O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)ccc1OAglycone:
COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O.COc1cc(C=CC(=O)O)ccc1OSugarmoiety:
CC1OC(OCC2OC(O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.45 |
| AlogP: | -0.55 | Num_rotatable_bonds: | 13 |
| MolWt: | 946.86 | Num_heavy_atoms: | 67 |
| TPSA: | 352.88 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD04392
Formula: C16H12O7
Smiles:
COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.06 |
| AlogP: | 2.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 316.27 | Num_heavy_atoms: | 23 |
| TPSA: | 120.36 | NumAromaticRings: | 3 |
