2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Formula:C21H20O13
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is not a drug-like molecule.
| MolName | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| MolecularFormula | C21H20O13 |
| Smiles | OCC(C(C(C1O)O)O)OC1Oc(c(OC(c(cc1)cc(O)c1O)=C1O)c(c(O)c2)C1=O)c2O |
| InChI | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2 |
| InChIK | SJRXVLUZMMDCNG-UHFFFAOYSA-N |
| TotalMolweight | 480.377 |
| Molweight | 480.377 |
| MonoisotopicMass | 480.090395 |
| CLogP | -0.8448 |
| CLogS | -2.081 |
| H Acceptors | 13 |
| H Donors | 9 |
| TotalSurfaceArea | 310.1 |
| Relative PSA | 0.51899 |
| PolarSurfaceArea | 226.83 |
| Druglikeness | -3.7091 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44118 |
| 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)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | 2 - 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
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