methyl 2-[(1aS,4aS,7R,8aS)-1a,4a-dimethyl-2-oxo-3,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxiren-7-yl]prop-2-enoate

Details

• Internal ID: e43a9254-5878-4e5d-9571-e6a9d2defbb6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 2-[(1aS,4aS,7R,8aS)-1a,4a-dimethyl-2-oxo-3,4,5,6,7,8-hexahydronaphtho[1,8a-b]oxiren-7-yl]prop-2-enoate
• InChI: InChI=1S/C16H22O4/c1-10(13(18)19-4)11-5-7-14(2)8-6-12(17)15(3)16(14,9-11)20-15/h11H,1,5-9H2,2-4H3/t11-,14+,15-,16+/m1/s1
• InChI Key: PODCOQYVEJPGET-CAPXZKIUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₄
• Molecular Weight: 278.34 g/mol
• Exact Mass: 278.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.38%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.30%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.41%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.10%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.77%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	81.43%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.18%	96.38%

Plants that contains it

• Eriocephalus pauperrimus

Cross-Links

• PubChem: 13895615
• LOTUS: LTS0096985
• wikiData: Q105212348