Hexacosanyl caffeate

Details

• Internal ID: 3850c8cf-f21b-45ab-b0dc-885adc1ae0fb
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: hexacosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
• InChI: InChI=1S/C35H60O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-39-35(38)29-27-32-26-28-33(36)34(37)31-32/h26-29,31,36-37H,2-25,30H2,1H3/b29-27+
• InChI Key: VJDKLMJTJDOWEK-ORIPQNMZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₀O₄
• Molecular Weight: 544.80 g/mol
• Exact Mass: 544.44916039 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 15.40

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
CHEMBL1951	P21397	Monoamine oxidase A	98.62%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.23%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	94.15%	80.78%
CHEMBL2581	P07339	Cathepsin D	93.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL3194	P02766	Transthyretin	92.69%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.34%	92.08%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.48%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.46%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.95%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.76%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.49%	90.71%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.29%	92.68%

Plants that contains it

• Acer triflorum
• Hibiscus taiwanensis
• Pongamia pinnata

Cross-Links

• PubChem: 15719485
• LOTUS: LTS0155974
• wikiData: Q105287173