Arctinone A
PubChem CID: 71587386
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| Compound Synonyms | Arctinone A, UNII-A50WLS49HI, A50WLS49HI, 102054-41-1, Ethanone, 2-hydroxy-1-(5'-(1-propynyl)(2,2'-bithiophen)-5-yl)-, Ethanone, 2-hydroxy-1-(5'-(1-propyn-1-yl)(2,2'-bithiophen)-5-yl)-, DTXSID30144567, DTXCID0067058, Q27273638 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#Cccccs5)ccccs5)C=O)CO |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctinone a is a member of the class of compounds known as bi- and oligothiophenes. Bi- and oligothiophenes are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms. Arctinone a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone a can be found in burdock, which makes arctinone a a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O2S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZHJGTIWJLCSCZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 4.0 |
| Synonyms | arctinone a |
| Esol Class | Soluble |
| Functional Groups | CO, cC#CC, cC(C)=O, csc |
| Compound Name | Arctinone A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.012 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.012 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6820951176470587 |
| Inchi | InChI=1S/C13H10O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,14H,8H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)CO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bi- and oligothiophenes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all