1-(2,4,5-Trimethoxyphenyl)propan-1-one
PubChem CID: 700861
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| Compound Synonyms | Isoacoramone, 1-(2,4,5-trimethoxyphenyl)propan-1-one, 3904-18-5, 2,4,5-Trimethoxylproriophenone, 1-(2,4,5-trimethoxyphenyl)-1-propanone, 1-Propanone, 1-(2,4,5-trimethoxyphenyl)-, 2',4',5'-Trimethoxypropiophenone, Maybridge1_006421, 8Y8GHA2Y2N, 2,4,5-trimethoxypropiophenone, SCHEMBL4764754, CHEMBL1164266, HMS559L19, DTXSID60351464, CHEBI:174154, AKOS003592628, Propiophenone, 2',4',5'-trimethoxy, CCG-248537, 2,4,5-TRIMETHOXYLPROPRIOPHENONE, Propiophenone, 2',4',5'-trimethoxy-, 1-[(2,4,5-Trimethoxy)phenyl]-1-propanone, N14131, A824383, Q18345102 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC=O)CC)))ccc6OC))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Constituent of Acorus calamus (sweet flag). Isoacoramone is found in herbs and spices and root vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KUQHFNICKXWOBZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | 1-(2,4,5-Trimethoxyphenyl)-1-propanone, 2',4',5'-Trimethoxypropiophenone, Isoacoramone, tri-me ether-1-(2,4,5-trihydroxyphenyl)-1-propanone, |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 1-(2,4,5-Trimethoxyphenyl)propan-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.431587199999999 |
| Inchi | InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 |
| Smiles | CCC(=O)C1=CC(=C(C=C1OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all