Arctic acid C
PubChem CID: 71587384
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| Compound Synonyms | Arctic acid C, UNII-E8I75C0IAK, E8I75C0IAK, 102054-35-3, (2,2'-Bithiophene)-5-acetic acid, alpha-hydroxy-5'-(1-propynyl)-, Q27277000, (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-HYDROXY-5'-(1-PROPYNYL)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CC#Cccccs5)ccccs5)CC=O)O))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctic acid c, also known as arctate c, 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 c is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Arctic acid c can be found in burdock, which makes arctic acid c a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetic acid |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O3S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUIKESNQNJLOMW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1538461538461538 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Hydroxy-2-[5'-(prop-1-yn-1-yl)-[2,2'-bithiophene]-5-yl]acetate, Arctate C, arctic acid c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, cC#CC, csc |
| Compound Name | Arctic acid C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.007 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4925059111111114 |
| Inchi | InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16) |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(C(=O)O)O |
| 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