Glycoside
GD135592
Name:
3-[(6-{[3-({3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)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:
C39H44O27Smiles:
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1OAglycone:
COC(=O)CC(=O)O.COC(=O)CC(=O)O.O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12Sugarmoiety:
OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.51 |
| AlogP: | -4.9 | Num_rotatable_bonds: | 16 |
| MolWt: | 944.75 | Num_heavy_atoms: | 66 |
| TPSA: | 435.32 | 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 |
