1,3,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Formula:C19H18O11
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1,3,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one is not a drug-like molecule.
| MolName | 1,3,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one |
| MolecularFormula | C19H18O11 |
| Smiles | OCC(C(C(C1O)O)O)OC1Oc(c(O)c1)cc(Oc2c3c(O)cc(O)c2)c1C3=O |
| InChI | InChI=1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2 |
| InChIK | DSJIWZUDANJKCU-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 - 1,3,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one | 2 - 1,3,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
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