Arctinol A
PubChem CID: 13939273
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| Compound Synonyms | Arctinol A, 102054-38-6, UNII-10Q5L8L64K, 10Q5L8L64K, (2,2'-Bithiophene)-5-methanol, 5'-(1-propynyl)-, (2,2'-Bithiophene)-5-methanol, 5'-(1-propyn-1-yl)-, DTXSID10144565, [5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]methanol, (5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl)methanol, DTXCID0067056, Q27251156 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| 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)CO |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctinol 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. Arctinol a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinol a can be found in burdock, which makes arctinol 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 | 278.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10OS2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APCVAJQBZZMWEY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.377 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.117 |
| Synonyms | arctinol a |
| Esol Class | Soluble |
| Functional Groups | CO, cC#CC, csc |
| Compound Name | Arctinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.017 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.017 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.3 |
| 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 |
| Esol | -3.4938723333333326 |
| Inchi | InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)CO |
| 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:cmaup_ingredients;fooddb_chem_all;npass_chem_all