2-Naphthaleneacetic acid, 1,2,3,4,4a,8a-hexahydro-4a,8-dimethyl-alpha-methylene-, [2R-(2alpha,4aalpha,8abeta)]-

Details

• Internal ID: 73c4dee9-7348-4511-8fca-930e0e1739de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: 2-[(2R,4aS,8aS)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=CC=CC2(C1CC(CC2)C(=C)C(=O)O)C
• SMILES (Isomeric): CC1=CC=C[C@]2([C@H]1C[C@@H](CC2)C(=C)C(=O)O)C
• InChI: InChI=1S/C15H20O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h4-5,7,12-13H,2,6,8-9H2,1,3H3,(H,16,17)/t12-,13+,15-/m1/s1
• InChI Key: WUAXEEZNSBQKSA-VNHYZAJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80

Synonyms

• 2-Naphthaleneacetic acid, 1,2,3,4,4a,8a-hexahydro-4a,8-dimethyl-alpha-methylene-, [2R-(2alpha,4aalpha,8abeta)]-
• 96383-98-1

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	92.65%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.85%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	91.48%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.96%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.96%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.51%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.49%	100.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 26471483
• LOTUS: LTS0170278
• wikiData: Q105312934