Arctinone B
PubChem CID: 10014817
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| Compound Synonyms | Arctinone b, UNII-40J0WA6649, 102054-40-0, 40J0WA6649, Ethanone, 1-(5'-(1-propynyl)(2,2'-bithiophen)-5-yl)-, Ethanone, 1-(5'-(1-propyn-1-yl)(2,2'-bithiophen)-5-yl)-, DTXSID70144566, Arctinone, DTXCID5067057, Q27258334, 1-[5'-(1-propyn-1-yl)-[2,2'-bithiophen]-5-yl]-ethanone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#Cccccs5)ccccs5)C=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctinone b 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 b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinone b can be found in burdock, which makes arctinone b a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H10OS2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPOWHCBUDJLAIB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1538461538461538 |
| Logs | -5.463 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.092 |
| Synonyms | arctinone b |
| Esol Class | Moderately soluble |
| Functional Groups | cC#CC, cC(C)=O, csc |
| Compound Name | Arctinone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.085607199999999 |
| Inchi | InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinops Setifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all