Arctinol B
PubChem CID: 46842526
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| Compound Synonyms | Arctinol B, 102054-39-7, ARCTIL B, UNII-E263X00IUY, E263X00IUY, 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol, 1,2-Ethanediol, 1-(5'-(1-propynyl)(2,2'-bithiophen)-5-yl)-, 1,2-Ethanediol, 1-(5'-(1-propyn-1-yl)(2,2'-bithiophen)-5-yl)-, 1-(5'-(Prop-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)ethane-1,2-diol, Arctinol, 1,2-Ethanediol, 1-[5'-(1-propynyl)[2,2'-bithiophen]-5-yl]- (9CI), 1-[5'-(1-Propyn-1-yl)[2,2'-bithiophen]-5-yl]-1,2-ethanediol, CHEMBL3926695, AKOS032948546, FS-10078, F92950, Q27276770, 1,2-thanediol, 1-5'-(1-ropynyl)2,2'-ithiophen]-5-l]- (9CI), 1-5'-(1-ropyn-1-l)2,2'-ithiophen]-5-l]-1,2-thanediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.9 |
| 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)CCO))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Arctinol 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. Arctinol b is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctinol b can be found in burdock, which makes arctinol 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 | 320.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Bi- and oligothiophenes |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H12O2S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVVLUQPXASICPK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.754 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.77 |
| Synonyms | arctinol b |
| Esol Class | Soluble |
| Functional Groups | CO, cC#CC, csc |
| Compound Name | Arctinol B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.028 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.4 |
| 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 | -3.152794317647059 |
| Inchi | InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(CO)O |
| Nring | 2.0 |
| 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:fooddb_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