Epigallocatechin-(4beta->8)-catechin

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	ff26cf4b-b8ac-455d-9c6d-f8398cb8ae7a
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
SMILES (Isomeric)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI	InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2
InChI Key	ZYDDITZPGFXQSD-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₆O₁₃
Molecular Weight	594.50 g/mol
Exact Mass	594.13734088 g/mol
Topological Polar Surface Area (TPSA)	241.00 Å²
XlogP	2.00

Synonyms

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SCHEMBL19424170

Epigallocatechin(4b->8)catechin

CHEBI:169487

2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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	99.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.94%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	95.57%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.21%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.94%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.44%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL3194	P02766	Transthyretin	89.17%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL236	P41143	Delta opioid receptor	85.05%	99.35%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.81%	96.37%
CHEMBL4208	P20618	Proteasome component C5	84.61%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.72%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.67%	98.75%
CHEMBL233	P35372	Mu opioid receptor	81.53%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.70%	85.11%

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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