5-[4a-(Hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: 2d40a3e3-94c6-407c-a202-18ab91250601
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: 5-[4a-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
• SMILES (Canonical): CC1CCC2(C=CCCC2C1(C)CCC(C)CC(=O)O)CO
• SMILES (Isomeric): CC1CCC2(C=CCCC2C1(C)CCC(C)CC(=O)O)CO
• InChI: InChI=1S/C19H32O3/c1-14(12-17(21)22)7-10-18(3)15(2)8-11-19(13-20)9-5-4-6-16(18)19/h5,9,14-16,20H,4,6-8,10-13H2,1-3H3,(H,21,22)
• InChI Key: YQFZWTTZGCKOKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.80

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	96.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.65%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.76%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.75%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.01%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.29%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.51%	96.47%
CHEMBL3776	Q14790	Caspase-8	80.56%	97.06%

Plants that contains it

• Cistus monspeliensis

Cross-Links

• PubChem: 162884798
• LOTUS: LTS0092135
• wikiData: Q105352211