Glycoside
GD136978
Name:
6-[(2-{3-[(3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]-4-hydroxyphenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidFormula:
C37H36O20Smiles:
COc1cc(C=CC(=O)OC2C(CO)OC(Oc3cc(-c4cc(=O)c5c(O)cc(OC6OC(C(=O)O)C(O)C(O)C6O)cc5o4)ccc3O)C(O)C2O)ccc1OAglycone:
COc1cc(C=CC(=O)O)ccc1O.O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.32 |
| AlogP: | -0.7 | Num_rotatable_bonds: | 11 |
| MolWt: | 800.68 | Num_heavy_atoms: | 57 |
| TPSA: | 322.03 | 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 |
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 |
