(E,3S,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid

Details

• Internal ID: fe99d8e0-73ed-4b07-95c3-f8ba93296bda
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (E,3S,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
• SMILES (Canonical): CCC(C=CC(C)(CC(=O)O)O)C(C)C
• SMILES (Isomeric): CC[C@H](/C=C/[C@](C)(CC(=O)O)O)C(C)C
• InChI: InChI=1S/C12H22O3/c1-5-10(9(2)3)6-7-12(4,15)8-11(13)14/h6-7,9-10,15H,5,8H2,1-4H3,(H,13,14)/b7-6+/t10-,12-/m1/s1
• InChI Key: SZNQPFAEOXCITM-PWBFPFQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₃
• Molecular Weight: 214.30 g/mol
• Exact Mass: 214.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20

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
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.22%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.95%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.73%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.49%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	85.58%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.89%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.74%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.58%	95.56%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 162954907
• LOTUS: LTS0031543
• wikiData: Q105264280