Glycoside
GD143099
Name:
3-{[6-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acidFormula:
C36H42O23Smiles:
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OAglycone:
COC(=O)CC(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
CC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.53 |
| AlogP: | -3.89 | Num_rotatable_bonds: | 12 |
| MolWt: | 842.71 | Num_heavy_atoms: | 59 |
| TPSA: | 371.72 | NumAromaticRings: | 3 |
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 |
AD04733
Formula: C4H6O4
Smiles:
COC(=O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.5 |
| AlogP: | -0.37 | Num_rotatable_bonds: | 2 |
| MolWt: | 118.09 | Num_heavy_atoms: | 8 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
