Glycoside
GD124478
Name:
6-(4-{7-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-({3,4,5-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-(hydroxymethyl)oxan-2-yl}oxy)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C43H44O26Smiles:
COc1cc(C=CC(=O)C2(Oc3cc(-c4cc(=O)c5c(O)cc(OC6OC(C(=O)O)C(O)C(O)C6O)cc5o4)ccc3OC3OC(C(=O)O)C(O)C(O)C3O)OC(CO)C(O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC=O)ccc1O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 7 |
| HBD: | 14 | FractionCSP3: | 0.4 |
| AlogP: | -3.75 | Num_rotatable_bonds: | 14 |
| MolWt: | 976.8 | Num_heavy_atoms: | 69 |
| TPSA: | 429.25 | NumAromaticRings: | 4 |
Unique Aglycone
AD00567
Formula: C15H10O6
Smiles:
O=c1cc(-c2ccc(O)c(O)c2)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 |
AD06867
Formula: C10H10O3
Smiles:
COc1cc(C=CC=O)ccc1O| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.1 |
| AlogP: | 1.61 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 46.53 | NumAromaticRings: | 1 |
