[3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

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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	01a79eb9-4aec-40a5-9b56-7a922f36177e
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	[3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)	COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
SMILES (Isomeric)	COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
InChI	InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3
InChI Key	FHIJMQWMMZEFBL-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₂O₁₉
Molecular Weight	754.70 g/mol
Exact Mass	754.23202911 g/mol
Topological Polar Surface Area (TPSA)	279.00 Å²
XlogP	-0.50

Synonyms

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BCP10900

Disinapoyl Sucrose, 3,6'- pound>>3',6-Disinapoylsucrose pound>>(3-sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.52%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.12%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.01%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.27%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	84.99%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.28%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.02%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.30%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	81.98%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL3194	P02766	Transthyretin	81.29%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.05%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.81%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

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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