Arctic acid B

Details

• Internal ID: cf2c39da-1e88-4763-b03b-8749aed8d3d5
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetic acid
• SMILES (Canonical): CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)O
• SMILES (Isomeric): CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)O
• InChI: InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)
• InChI Key: MGYRUJYDDGLKCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₃S₂
• Molecular Weight: 276.30 g/mol
• Exact Mass: 275.99148646 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 3.50

Synonyms

• UNII-5TG7A4P0YM
• 5TG7A4P0YM
• 102054-36-4
• (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propynyl)-
• DTXSID90144563
• (2,2'-Bithiophene)-5-acetic acid, alpha-oxo-5'-(1-propyn-1-yl)-
• RefChem:28107
• DTXCID0067054
• SCHEMBL31169571
• Q27262842
• Oxo[5'-(prop-1-yn-1-yl)[2,2'-bithiophen]-5-yl]acetic acid
• (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYNYL)-
• (2,2'-BITHIOPHENE)-5-ACETIC ACID, .ALPHA.-OXO-5'-(1-PROPYN-1-YL)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.07%	85.30%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.04%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.93%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	82.50%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.26%	91.11%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	80.24%	81.58%

Plants that contains it

• Arctium lappa

Cross-Links

• PubChem: 71587385
• LOTUS: LTS0085022
• wikiData: Q27262842