Methyl arctate B
PubChem CID: 71587387
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| Compound Synonyms | Methyl arctate B, Arctic acid B methyl ester, UNII-36WKN1THTG, 36WKN1THTG, 102054-42-2, DTXSID90144568, (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propyn-1-yl)-, methyl ester, (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propynyl)-, methyl ester, Methylarctate B, DTXCID5067059, Q27256596, (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYN-1-YL)-, METHYL ESTER, (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYNYL)-, METHYL ESTER |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.9 |
| 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)C=O)OC |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Bi- and oligothiophenes |
| Description | Methylarctate b, also known as methylarctic acid 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. Methylarctate b is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Methylarctate b can be found in burdock, which makes methylarctate 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 | 434.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O3S2 |
| Scaffold Graph Node Bond Level | c1csc(-c2cccs2)c1 |
| Inchi Key | ALURPXNWYGHPFR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | methyl arctate-b |
| Esol Class | Moderately soluble |
| Functional Groups | cC#CC, cC(=O)C(=O)OC, csc |
| Compound Name | Methyl arctate B |
| Exact Mass | 290.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.007 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.4 |
| 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 |
| Inchi | InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3 |
| Smiles | CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)OC |
| 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:fooddb_chem_all