2-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid

Details

• Internal ID: 55965440-fdea-48f4-8ed7-a2dbb4ea4214
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetic acid
• SMILES (Canonical): CC1(CCCC2(C1CC=C(C2CC(=O)O)CO)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@H]1CC=C([C@H]2CC(=O)O)CO)(C)C
• InChI: InChI=1S/C16H26O3/c1-15(2)7-4-8-16(3)12(9-14(18)19)11(10-17)5-6-13(15)16/h5,12-13,17H,4,6-10H2,1-3H3,(H,18,19)/t12-,13-,16+/m1/s1
• InChI Key: XEIZHYAQMSOIHJ-IOASZLSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.29%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.33%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.22%	94.08%
CHEMBL5028	O14672	ADAM10	82.40%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

• Acritopappus confertus

Cross-Links

• PubChem: 101277252
• LOTUS: LTS0085401
• wikiData: Q105326366