[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenylprop-2-enoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	43f076b2-ccda-4aef-8220-87be7103b6fe
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters > O-cinnamoyl glycosides
IUPAC Name	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenylprop-2-enoate
SMILES (Canonical)	C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric)	C1=CC=C(C=C1)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
InChI	InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2
InChI Key	CJGRGYBLAHPYOM-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₅H₁₈O₇
Molecular Weight	310.30 g/mol
Exact Mass	310.10525291 g/mol
Topological Polar Surface Area (TPSA)	116.00 Å²
XlogP	0.10

Synonyms

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CHEBI:182791

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenylprop-2-enoate

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	98.01%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.98%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.97%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.47%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.30%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.51%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	87.51%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.39%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.67%	94.08%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.25%	90.17%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.08%	88.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.94%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

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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