Arctic acid B
PubChem CID: 71587385
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| Compound Synonyms | Arctic acid B, UNII-5TG7A4P0YM, 5TG7A4P0YM, 102054-36-4, (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propynyl)-, DTXSID90144563, (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propyn-1-yl)-, DTXCID0067054, Q27262842, (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYNYL)-, (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYN-1-YL)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| 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)C=O)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctic acid b, also known as arctate 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. Arctic acid b is practically insoluble (in water) and a moderately acidic compound (based on its pKa). Arctic acid b can be found in burdock, which makes arctic acid 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 | 420.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8O3S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Inchi Key | MGYRUJYDDGLKCS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | arctic acid b |
| Esol Class | Soluble |
| Functional Groups | cC#CC, cC(=O)C(=O)O, csc |
| Compound Name | Arctic acid B |
| Exact Mass | 275.991 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.991 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.3 |
| 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 |
| Inchi | InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16) |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)O |
| 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