(1R,4aS,5R,6S)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid

Details

• Internal ID: c30909df-0a90-42be-9f65-ec1b7f8e8ae8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,4aS,5R,6S)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,4a,6,7-hexahydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-13-6-7-16-15(5-4-10-20(16,3)18(22)23)19(13,2)11-8-14-9-12-24-17(14)21/h7,9,13,15H,4-6,8,10-12H2,1-3H3,(H,22,23)/t13-,15+,19+,20+/m0/s1
• InChI Key: MZTWBVITFAFIPW-HLXNBZPMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.00

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.43%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	95.76%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.31%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.09%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.67%	99.23%
CHEMBL5028	O14672	ADAM10	81.25%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.03%	91.19%

Plants that contains it

• Koanophyllon conglobatum

Cross-Links

• PubChem: 162998184
• LOTUS: LTS0194853
• wikiData: Q105176043