NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-

Details

• Internal ID: 58fc906c-7778-457b-8427-018de263bea8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
• InChI: InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h8,10,12H,2,4-7,9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
• InChI Key: FMWJHXDPCQWVEJ-JVLSTEMRSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.90

Synonyms

• MEGxp0_001587
• SCHEMBL10034660
• ACon0_000317
• ACon1_001002
• 69905-01-7
• AKOS040734493
• NCGC00169769-01
• NCGC00169769-02
• 2-[(2R,8S,8aR)-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.15%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.89%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.47%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.42%	92.50%

Plants that contains it

• Stevia achalensis

Cross-Links

• PubChem: 23786282
• LOTUS: LTS0078723
• wikiData: Q104998099