Murrayatin
PubChem CID: 621354
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| Compound Synonyms | Murrayatin, [3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate, (3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl) 3-methylbutanoate, 2-Hydroxy-1-[(7-methoxy-2-oxo-2H-chromen-8-yl)methyl]-2-methylpropyl 3-methylbutanoate #, 88640-83-9 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] 3-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAKVHDMPRFGESG-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Murrayatin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.851631784615385 |
| Inchi | InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3 |
| Smiles | CC(C)CC(=O)OC(CC1=C(C=CC2=C1OC(=O)C=C2)OC)C(C)(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients