3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Formula:C20H18O10
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one is not a drug-like molecule.
| MolName | 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| MolecularFormula | C20H18O10 |
| Smiles | OC[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC1=C(c(cc2)ccc2O)Oc(cc(cc2O)O)c2C1=O |
| InChI | InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17+,20-/m0/s1 |
| InChIK | POQICXMTUPVZMX-XEQBAVFLSA-N |
| TotalMolweight | 418.353 |
| Molweight | 418.353 |
| MonoisotopicMass | 418.09 |
| CLogP | 0.5089 |
| CLogS | -2.616 |
| H Acceptors | 10 |
| H Donors | 6 |
| TotalSurfaceArea | 278.55 |
| Relative PSA | 0.43669 |
| PolarSurfaceArea | 166.14 |
| Druglikeness | -1.6541 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one | 2 - 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off