Glycoside
GD130606
Name:
2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-6-[({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-5-hydroxy-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]oxan-4-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateFormula:
C47H54O27Smiles:
COc1cc(C=CC(=O)OC2C(O)C(COC3OC(C)C(O)C(OC4OCC(O)C(O)C4O)C3O)OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C2OC2OC(O)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(OCC2OC(O)C(OC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.49 |
| AlogP: | -3.17 | Num_rotatable_bonds: | 14 |
| MolWt: | 1050.92 | Num_heavy_atoms: | 74 |
| TPSA: | 422.8 | NumAromaticRings: | 4 |
Unique Aglycone
AD00022
Formula: C15H10O6
Smiles:
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12| HBA: | 6 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.0 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 286.24 | Num_heavy_atoms: | 21 |
| TPSA: | 111.13 | NumAromaticRings: | 3 |
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 |
