3-[2-(5-hydroxy-1,2,4a,5-tetramethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one

Details

• Internal ID: 6d4ff7bd-a8e0-4720-8c03-0373c3a71fac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 3-[2-(5-hydroxy-1,2,4a,5-tetramethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
• InChI: InChI=1S/C20H30O4/c1-13-7-10-19(3)15(5-6-16(21)20(19,4)23)18(13,2)9-8-14-11-17(22)24-12-14/h11,13,15,23H,5-10,12H2,1-4H3
• InChI Key: XJXWQJXPOZLJDF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

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	97.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.36%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.58%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.56%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.94%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.77%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.37%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.14%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.48%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	81.88%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.52%	93.04%

Plants that contains it

• Brickellia secundiflora

Cross-Links

• PubChem: 14109644
• LOTUS: LTS0216974
• wikiData: Q105329300