2-[(2R,4aR,8R,8aS)-4a-methylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]prop-2-enoic acid

Details

• Internal ID: b98a391f-b951-453d-9c46-aad56617fd49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(2R,4aR,8R,8aS)-4a-methylspiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-oxirane]-2-yl]prop-2-enoic acid
• InChI: InChI=1S/C15H22O3/c1-10(13(16)17)11-4-7-14(2)5-3-6-15(9-18-15)12(14)8-11/h11-12H,1,3-9H2,2H3,(H,16,17)/t11-,12+,14-,15+/m1/s1
• InChI Key: TVYXUUYVDLOJNA-OSRDXIQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.10

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	95.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.37%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.93%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.14%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.76%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.37%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	82.05%	98.10%

Plants that contains it

• Apalochlamys spectabilis

Cross-Links

• PubChem: 163193454
• LOTUS: LTS0210190
• wikiData: Q105265646