Articulin

Details

• Internal ID: 6039a8b5-7984-42f0-b189-8a048d432f35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 5-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
• SMILES (Canonical): CC1CCC23COC(=O)C2=CC(CC3C1(C)CCC4=CC(=O)OC4)O
• SMILES (Isomeric): CC1CCC23COC(=O)C2=CC(CC3C1(C)CCC4=CC(=O)OC4)O
• InChI: InChI=1S/C20H26O5/c1-12-3-6-20-11-25-18(23)15(20)8-14(21)9-16(20)19(12,2)5-4-13-7-17(22)24-10-13/h7-8,12,14,16,21H,3-6,9-11H2,1-2H3
• InChI Key: CIYUVACHWWSUHM-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50

Synonyms

• Articulin
• 75478-98-7
• RefChem:114333
• 5-hydroxy-7,8-dimethyl-7-[2-(5-oxo-2H-furan-3-yl)ethyl]-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
• 80 kD Articulin
• 86 kD Articulin
• 80 kDa articulin
• DTXSID60996930
• 1H-Naphtho(1,8a-c)furan-3(5H)-one, 7-(2-(2,5-dihydro-5-oxo-3-furanyl)ethyl)-6,6a,7,8,9,10-hexahydro-5-hydroxy-7,8-dimethyl-, (5S-(5alpha,6aalpha,7alpha,8beta,10aR*))-
• 5-Hydroxy-7,8-dimethyl-7-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,6a,7,8,9,10-hexahydro-1H-naphtho[1,8a-c]furan-3(5H)-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.33%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	95.62%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.31%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.81%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.56%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.87%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.43%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	85.94%	89.63%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.64%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.45%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%

Plants that contains it

• Solidago gigantea

Cross-Links

• PubChem: 156833
• LOTUS: LTS0181406
• wikiData: Q82988852