Feruloyl-caffeoylglycerol

Details

• Internal ID: b2d71ee7-eca3-4182-8ac4-a9be7600d1f6
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: (1E,6E)-4-(1,2-dihydroxyethyl)-1-(3,4-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)C(C(CO)O)(C(=O)C=CC2=CC(=C(C=C2)O)O)O)O
• SMILES (Isomeric): COC1=C(C=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/C22H22O9/c1-31-18-11-14(3-7-16(18)25)5-9-20(28)22(30,21(29)12-23)19(27)8-4-13-2-6-15(24)17(26)10-13/h2-11,21,23-26,29-30H,12H2,1H3/b8-4+,9-5+
• InChI Key: IBLAUOUKBQBTPV-KBXRYBNXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₉
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.12638228 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 0.80

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.90%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.11%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.96%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	90.92%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.76%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL3194	P02766	Transthyretin	89.02%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.90%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.62%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.58%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.34%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.23%	99.15%
CHEMBL2535	P11166	Glucose transporter	81.02%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.51%	86.92%

Plants that contains it

• Ananas comosus

Cross-Links

• PubChem: 129892683
• LOTUS: LTS0197150
• wikiData: Q105036564