(4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde

Details

• Internal ID: 7f0eb8da-e839-48ed-988f-f1b5858dba1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-4-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carbaldehyde
• SMILES (Canonical): CC(=CCCC(C)(C1CCC(=CC1)C=O)O)C
• SMILES (Isomeric): CC(=CCC[C@](C)([C@H]1CCC(=CC1)C=O)O)C
• InChI: InChI=1S/C15H24O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5-6,11,14,17H,4,7-10H2,1-3H3/t14-,15-/m1/s1
• InChI Key: ZNAQPVISWOZOCF-HUUCEWRRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.87%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.12%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.85%	89.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%

Plants that contains it

• Baccharis latifolia

Cross-Links

• PubChem: 162936027
• LOTUS: LTS0274191
• wikiData: Q105379896