Arctinal
PubChem CID: 13779265
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| Compound Synonyms | Arctinal, Aphyllocladin, 102054-37-5, UNII-OAV127GEXU, OAV127GEXU, (2,2'-Bithiophene)-5-carboxaldehyde, 5'-(1-propynyl)-, (2,2'-Bithiophene)-5-carboxaldehyde, 5'-(1-propyn-1-yl)-, DTXSID50144564, 5'-(Prop-1-yn-1-yl)-[2,2'-bithiophene]-5-carbaldehyde, 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carbaldehyde, starbld0004100, CHEMBL3957584, DTXCID5067055, CHEBI:231264, Q27285542 |
|---|---|
| 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 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctinal 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. Arctinal is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Arctinal can be found in burdock, which makes arctinal a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CSC(C2CCCS2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H8OS2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEAXBOPUTILUGH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -5.991 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.814 |
| Synonyms | arctinal |
| Esol Class | Soluble |
| Functional Groups | cC#CC, cC=O, csc |
| Compound Name | Arctinal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.3 |
| 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 | -3.8908731333333324 |
| Inchi | InChI=1S/C12H8OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-8H,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C=O |
| 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 - 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