1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Formula:C19H18O11
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is not a drug-like molecule.
| MolName | 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| MolecularFormula | C19H18O11 |
| Smiles | OCC(C(C(C1O)O)O)OC1Oc(c1c2Oc(cc(cc3O)O)c3C1=O)ccc2O |
| InChI | InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2 |
| InChIK | MYWLBRTZOYHDOU-UHFFFAOYSA-N |
| TotalMolweight | 422.341 |
| Molweight | 422.341 |
| MonoisotopicMass | 422.084915 |
| CLogP | -0.0054996 |
| CLogS | -3.629 |
| H Acceptors | 11 |
| H Donors | 7 |
| TotalSurfaceArea | 274.48 |
| Relative PSA | 0.49089 |
| PolarSurfaceArea | 186.37 |
| Druglikeness | -4.2658 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 16 |
| StereoCon | unknown chirality |
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1 - 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one | 2 - 1,3,5-trihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
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