2-(hydroxymethyl)-6-[4-[(1E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]oxane-3,4,5-triol
Formula:C29H36O12
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(hydroxymethyl)-6-[4-[(1E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]oxane-3,4,5-triol is not a drug-like molecule.
| MolName | 2-(hydroxymethyl)-6-[4-[(1E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]oxane-3,4,5-triol |
| MolecularFormula | C29H36O12 |
| Smiles | C=CC(/C=C/c(cc1)ccc1OC(C(C1O)O)OC(CO)C1O)c(cc1)ccc1OC(C(C1O)O)OC(CO)C1O |
| InChI | InChI=1S/C29H36O12/c1-2-16(17-7-11-19(12-8-17)39-29-27(37)25(35)23(33)21(14-31)41-29)6-3-15-4-9-18(10-5-15)38-28-26(36)24(34)22(32)20(13-30)40-28/h2-12,16,20-37H,1,13-14H2 |
| InChIK | AROSPRRPXMWTNY-UHFFFAOYSA-N |
| TotalMolweight | 576.593 |
| Molweight | 576.593 |
| MonoisotopicMass | 576.22068 |
| CLogP | 0.2185 |
| CLogS | -3.416 |
| H Acceptors | 12 |
| H Donors | 8 |
| TotalSurfaceArea | 412.88 |
| Relative PSA | 0.35071 |
| PolarSurfaceArea | 198.76 |
| Druglikeness | -7.0432 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56098 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 11 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 25 |
| Symmetricatoms | 4 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-(hydroxymethyl)-6-[4-[(1E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]oxane-3,4,5-triol | 2 - 2-(hydroxymethyl)-6-[4-[(1E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]penta-1,4-dienyl]phenoxy]oxane-3,4,5-triol
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