1,3,7-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Formula:C19H18O10
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
1,3,7-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is not a drug-like molecule.
| MolName | 1,3,7-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one |
| MolecularFormula | C19H18O10 |
| Smiles | OCC(C(C(C1O)O)O)OC1c(c(Oc(cc1)c2cc1O)c(c(O)c1)C2=O)c1O |
| InChI | InChI=1S/C19H18O10/c20-5-11-15(25)16(26)17(27)19(29-11)13-9(23)4-8(22)12-14(24)7-3-6(21)1-2-10(7)28-18(12)13/h1-4,11,15-17,19-23,25-27H,5H2 |
| InChIK | JUZGXATTXYZBGK-UHFFFAOYSA-N |
| TotalMolweight | 406.342 |
| Molweight | 406.342 |
| MonoisotopicMass | 406.09 |
| CLogP | -0.0842 |
| CLogS | -3.452 |
| H Acceptors | 10 |
| H Donors | 7 |
| TotalSurfaceArea | 264.48 |
| Relative PSA | 0.47164 |
| PolarSurfaceArea | 177.14 |
| Druglikeness | -3.0467 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 15 |
| StereoCon | unknown chirality |
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1 - 1,3,7-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one | 2 - 1,3,7-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
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