3-Hydroxyperillaldehyde

Details

• Internal ID: 2551d959-703e-4013-9b57-1838ca739576
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
• SMILES (Canonical): CC(=C)C1CCC(=CC1O)C=O
• SMILES (Isomeric): CC(=C)[C@@H]1CCC(=C[C@H]1O)C=O
• InChI: InChI=1S/C10H14O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6,9-10,12H,1,3-4H2,2H3/t9-,10+/m0/s1
• InChI Key: CGYLWHVYZDSTDR-VHSXEESVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.30

Synonyms

• AKOS040763001
• 1932348-11-2

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	93.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.09%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.53%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.38%	95.89%

Plants that contains it

• Ammodaucus leucotrichus

Cross-Links

• PubChem: 102065501
• LOTUS: LTS0183670
• wikiData: Q104958406