(1Z,3R,5Z,9E)-3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde

Details

• Internal ID: 856dfa4c-36e4-4b46-aefc-194b767ad95d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers
• IUPAC Name: (1Z,3R,5Z,9E)-3-methoxy-5,9-dimethylcyclododeca-1,5,9-triene-1-carbaldehyde
• SMILES (Canonical): CC1=CCCC(=CC(CC(=CCC1)C)OC)C=O
• SMILES (Isomeric): C/C/1=C\CC/C(=C/[C@@H](C/C(=C\CC1)/C)OC)/C=O
• InChI: InChI=1S/C16H24O2/c1-13-6-4-8-14(2)10-16(18-3)11-15(12-17)9-5-7-13/h7-8,11-12,16H,4-6,9-10H2,1-3H3/b13-7+,14-8-,15-11-/t16-/m1/s1
• InChI Key: NJHOIWKUIZAKAD-IGHYJPAESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.48%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.26%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.67%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.02%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.06%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.08%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.01%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%

Plants that contains it

• Aristolochia kaempferi
• Aristolochia mollissima

Cross-Links

• PubChem: 15870762
• LOTUS: LTS0199861
• wikiData: Q105180136