2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]oxychromen-4-one
Formula:C21H20O13
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]oxychromen-4-one is not a drug-like molecule.
| MolName | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]oxychromen-4-one |
| MolecularFormula | C21H20O13 |
| Smiles | OCC(C(C(C1O)O)(O)OC2=C(c(cc3)cc(O)c3O)Oc(cc(cc3O)O)c3C2=O)OC1O |
| InChI | InChI=1S/C21H20O13/c22-6-13-21(31,19(29)16(28)20(30)33-13)34-18-15(27)14-11(26)4-8(23)5-12(14)32-17(18)7-1-2-9(24)10(25)3-7/h1-5,13,16,19-20,22-26,28-31H,6H2 |
| InChIK | ZMYDTOGSLWRBFW-UHFFFAOYSA-N |
| TotalMolweight | 480.377 |
| Molweight | 480.377 |
| MonoisotopicMass | 480.090395 |
| CLogP | -0.7578 |
| CLogS | -1.874 |
| H Acceptors | 13 |
| H Donors | 9 |
| TotalSurfaceArea | 308.01 |
| Relative PSA | 0.52252 |
| PolarSurfaceArea | 226.83 |
| Druglikeness | -0.9485 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 18 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]oxychromen-4-one | 2 - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5,6-tetrahydroxy-2-(hydroxymethyl)oxan-3-yl]oxychromen-4-one
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