(-)-Epiafzelechin-(4beta-8)-(-)-epicatechin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	e4808437-1b00-4f8a-9bdf-742817923ca2
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-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)C6=CC(=C(C=C6)O)O)O
SMILES (Isomeric)	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI	InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26-,27-,28-,29-/m1/s1
InChI Key	KUODBSWFMJMVJV-NFJBMHMQSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₀H₂₆O₁₁
Molecular Weight	562.50 g/mol
Exact Mass	562.14751164 g/mol
Topological Polar Surface Area (TPSA)	201.00 Å²
XlogP	2.70

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

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

Targets

Top

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	99.56%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.56%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	96.72%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.20%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.77%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.07%	90.00%
CHEMBL3194	P02766	Transthyretin	84.68%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL236	P41143	Delta opioid receptor	83.85%	99.35%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.09%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.