Caffeoyltartronic acid

Details

• Internal ID: 951e9266-e7a1-480f-9c20-b499ca511ab8
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
• IUPAC Name: 2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2-hydroxypropanedioic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)C(C(=O)O)(C(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)C(C(=O)O)(C(=O)O)O)O)O
• InChI: InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)12(20,10(16)17)11(18)19/h1-5,13-14,20H,(H,16,17)(H,18,19)/b4-2+
• InChI Key: YVUYIEJFBANVBK-DUXPYHPUSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₈
• Molecular Weight: 282.20 g/mol
• Exact Mass: 282.03756727 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.00

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	99.06%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.71%	91.11%
CHEMBL3194	P02766	Transthyretin	93.13%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.42%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.26%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.19%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.19%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%

Plants that contains it

• Vigna radiata

Cross-Links

• PubChem: 129660911
• LOTUS: LTS0174417
• wikiData: Q105366017