(3,4,5,6-Tetrahydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	485ad35f-451d-498d-8eb1-d836f61c1914
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)	C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)O)O)O)O)O)O
InChI	InChI=1S/C15H18O9/c16-8-3-1-7(5-9(8)17)2-4-11(18)23-6-10-12(19)13(20)14(21)15(22)24-10/h1-5,10,12-17,19-22H,6H2
InChI Key	JVVFTHAOTNXPOZ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₈O₉
Molecular Weight	342.30 g/mol
Exact Mass	342.09508215 g/mol
Topological Polar Surface Area (TPSA)	157.00 Å²
XlogP	-0.40

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.25%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.50%	86.33%
CHEMBL3194	P02766	Transthyretin	93.53%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.11%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.39%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	87.96%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.66%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.21%	97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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