1-(2,4,5-Trimethoxyphenyl)propan-2-one
PubChem CID: 3083746
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| Compound Synonyms | 1-(2,4,5-trimethoxyphenyl)propan-2-one, Acoramone, 2020-90-8, 2,4,5-trimethoxyphenylacetone, 2-Propanone, 1-(2,4,5-trimethoxyphenyl)-, DLB6EBD3DX, 1-(2,4,5-Trimethoxyphenyl)-2-propanone, CHEMBL481233, UNII-DLB6EBD3DX, SCHEMBL6554363, DTXSID10174044, AQZHZTTUVYQMIN-UHFFFAOYSA-N, CHEBI:174152, BDBM50259869, 2-Propanone, (2,4,5-trimethoxyphenyl)-, CS-0272132, 1-(2,4,5-Trimethoxyphenyl)-2-propanone, 9CI, EN300-1870519 |
|---|---|
| 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 | COcccOC))ccc6CC=O)C)))))OC |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 229.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | 1-(2,4,5-trimethoxyphenyl)propan-2-one |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT109 |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Phenylpropanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQZHZTTUVYQMIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.168 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.183 |
| Synonyms | 245-Trimethoxyphenylacetone, 1-(2,4,5-Trimethoxyphenyl)-2-propanone, 1-(2,4,5-Trimethoxyphenyl)-2-propanone, 9ci, acoramone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cOC |
| Compound Name | 1-(2,4,5-Trimethoxyphenyl)propan-2-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 | -2.1921871999999993 |
| Inchi | InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 |
| Smiles | CC(=O)CC1=CC(=C(C=C1OC)OC)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenylpropanes |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 - 4. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all