3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
Formula:C24H22O13
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is not a drug-like molecule.
| MolName | 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid |
| MolecularFormula | C24H22O13 |
| Smiles | OC(C(COC(CC(O)=O)=O)OC(C1O)Oc(cc2O)cc(OC(c(cc3)ccc3O)=C3)c2C3=O)C1O |
| InChI | InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29) |
| InChIK | JXWAQRJFONLTSI-UHFFFAOYSA-N |
| TotalMolweight | 518.426 |
| Molweight | 518.426 |
| MonoisotopicMass | 518.106045 |
| CLogP | 0.0091001 |
| CLogS | -2.897 |
| H Acceptors | 13 |
| H Donors | 6 |
| TotalSurfaceArea | 352.1 |
| Relative PSA | 0.44794 |
| PolarSurfaceArea | 209.51 |
| Druglikeness | -6.7369 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid | 2 - 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
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