Arctic acid
PubChem CID: 182071
Connections displayed (default: 10).
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| Compound Synonyms | Arctic acid, 32155-99-0, UNII-R125JFP8TN, R125JFP8TN, (2,2'-Bithiophene)-5-carboxylic acid, 5'-(1-propynyl)-, (2,2'-Bithiophene)-5-carboxylic acid, 5'-(1-propyn-1-yl)-, DTXSID20185944, 5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-carboxylic acid, [2,2'-Bithiophene]-5-carboxylic acid, 5'-(1-propynyl)-, Arctate, 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylic acid, DTXCID60108435, AKOS030534567, Q27287637, 5-(5-prop-1-ynyl-2-thienyl)thiophene-2-carboxylic acid, 5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-carboxylicacid |
|---|---|
| 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)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctic acid, also known as arctate, 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 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Arctic acid can be found in burdock, which makes arctic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8O2S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJVJMFXCINSXFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -4.051 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.506 |
| Synonyms | Arctate, arctic acid |
| Esol Class | Soluble |
| Functional Groups | cC#CC, cC(=O)O, csc |
| Compound Name | Arctic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 247.997 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.997 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 248.3 |
| 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 | -4.488484000000001 |
| Inchi | InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14) |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)O |
| Nring | 8.0 |
| 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;npass_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