3,5,7-trihydroxy-2-[4-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Formula:C21H20O12
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
3,5,7-trihydroxy-2-[4-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one is not a drug-like molecule.
| MolName | 3,5,7-trihydroxy-2-[4-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| MolecularFormula | C21H20O12 |
| Smiles | OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)OC1Oc(cc(cc1)C(Oc(cc(cc2O)O)c2C2=O)=C2O)c1O |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17-,19-,21?/m1/s1 |
| InChIK | YLWQTYZKYGNKPI-MVGIBOQKSA-N |
| TotalMolweight | 464.378 |
| Molweight | 464.378 |
| MonoisotopicMass | 464.09548 |
| CLogP | -0.4991 |
| CLogS | -2.377 |
| H Acceptors | 12 |
| H Donors | 8 |
| TotalSurfaceArea | 303.75 |
| Relative PSA | 0.48672 |
| PolarSurfaceArea | 206.6 |
| Druglikeness | -3.7091 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 17 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3,5,7-trihydroxy-2-[4-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one | 2 - 3,5,7-trihydroxy-2-[4-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
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