[4-[2-(3,4-Dihydroxyphenyl)-2-methoxyethoxy]-3-hydroxy-6-(hydroxymethyl)-2-(3,4,5,6-tetrahydroxyoxan-2-yl)oxycyclohexyl] 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

Cross-Links

Details

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Internal ID	56a5bee9-cf09-4a86-8267-4bf4e35cb31e
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	[4-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-3-hydroxy-6-(hydroxymethyl)-2-(3,4,5,6-tetrahydroxyoxan-2-yl)oxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical)	COC(COC1CC(C(C(C1O)OC2C(C(C(C(O2)O)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)C4=CC(=C(C=C4)O)O
SMILES (Isomeric)	COC(COC1CC(C(C(C1O)OC2C(C(C(C(O2)O)O)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)C4=CC(=C(C=C4)O)O
InChI	InChI=1S/C30H38O16/c1-42-21(14-4-6-17(33)19(35)9-14)12-43-20-10-15(11-31)27(44-22(36)7-3-13-2-5-16(32)18(34)8-13)28(23(20)37)45-30-26(40)24(38)25(39)29(41)46-30/h2-9,15,20-21,23-35,37-41H,10-12H2,1H3
InChI Key	SKWZAUHMKBQODM-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₃₈O₁₆
Molecular Weight	654.60 g/mol
Exact Mass	654.21598512 g/mol
Topological Polar Surface Area (TPSA)	266.00 Å²
XlogP	-1.40

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	99.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.73%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.18%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.23%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.92%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.80%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.47%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.19%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.85%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.18%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.06%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.99%	94.23%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.88%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.87%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.87%	94.08%
CHEMBL3194	P02766	Transthyretin	80.41%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.36%	94.80%

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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