2-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one
PubChem CID: 442919
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| Compound Synonyms | Multifidol, 2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one, 125074-06-8, phlormethylbutanophenone, 39652-80-7, ACMC-1BWCC, AC1L9DNB, 1-Butanone,2-methyl-1-(2,4,6-trihydroxyphenyl)-, phlormethylbutyrophenone, 2-methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone, (2-methylbutyryl)phloroglucinol, CHEMBL280353, SCHEMBL3045939, (2-methylbutanoyl)phloroglucinol, DTXSID10332006, 2-(2-methylbutyryl)phloroglucinol, CHEBI:134326, 2-(2-methylbutanoyl)phloroglucinol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | CCCC=O)ccO)cccc6O)))O))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 217.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ASABIRFQGVWRDC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | multifidol, multifidol[(2-methylbutyryl )phloroglucinol |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 2-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one |
| Exact Mass | 210.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 210.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 |
| Smiles | CCC(C)C(=O)C1=C(C=C(C=C1O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19002080 - 2. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042145