Coumaroyl-caffeoylglycerol

Details

• Internal ID: 19c2f76f-9b4b-4d9c-93bb-284a24a954b8
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (1E,6E)-4-(1,2-dihydroxyethyl)-1-(3,4-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C(C(CO)O)(C(=O)C=CC2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)C(C(CO)O)(C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C21H20O8/c22-12-20(28)21(29,18(26)9-4-13-1-6-15(23)7-2-13)19(27)10-5-14-3-8-16(24)17(25)11-14/h1-11,20,22-25,28-29H,12H2/b9-4+,10-5+
• InChI Key: OZCUAZWYMJXBLV-LUZURFALSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₈
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.11581759 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 0.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3194	P02766	Transthyretin	91.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.47%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.49%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.77%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.16%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.30%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.47%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	84.30%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.71%	90.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.20%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.85%	89.62%
CHEMBL4208	P20618	Proteasome component C5	81.63%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.16%	89.67%

Plants that contains it

• Ananas comosus

Cross-Links

• PubChem: 129847902
• LOTUS: LTS0173060
• wikiData: Q105292566