8-methyl-4-phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Formula:C22H22O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
8-methyl-4-phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one is a drug-like molecule.
| MolName | 8-methyl-4-phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| MolecularFormula | C22H22O8 |
| Smiles | Cc(c(O1)c(cc2)C(c3ccccc3)=CC1=O)c2O[C@H]([C@H]([C@@H]1O)O)O[C@@H](CO)[C@@H]1O |
| InChI | InChI=1S/C22H22O8/c1-11-15(28-22-20(27)19(26)18(25)16(10-23)29-22)8-7-13-14(9-17(24)30-21(11)13)12-5-3-2-4-6-12/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18+,19-,20-,22-/m0/s1 |
| InChIK | RHTBSKLRGSELHW-ZFVOUSBOSA-N |
| TotalMolweight | 414.409 |
| Molweight | 414.409 |
| MonoisotopicMass | 414.13147 |
| CLogP | 1.0044 |
| CLogS | -3.509 |
| H Acceptors | 8 |
| H Donors | 4 |
| TotalSurfaceArea | 292.4 |
| Relative PSA | 0.3264 |
| PolarSurfaceArea | 125.68 |
| Druglikeness | -5.8596 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 5 |
| 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 - 8-methyl-4-phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one | 2 - 8-methyl-4-phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
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