8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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	0ccbb519-c10f-44c9-94a9-59c163e7f7de
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES (Canonical)	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
SMILES (Isomeric)	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O
InChI	InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1
InChI Key	JVBCTBWKMWXQQO-VWLOTQADSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₀O₁₀
Molecular Weight	540.50 g/mol
Exact Mass	540.10564683 g/mol
Topological Polar Surface Area (TPSA)	174.00 Å²
XlogP	4.80

Synonyms

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BDBM50323210

AKOS040762693

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
CHEMBL4822	P56817	Beta-secretase 1	750 nM	IC50	PMID: 20598535

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	98.46%	98.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.18%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.85%	99.15%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3194	P02766	Transthyretin	94.61%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.17%	96.21%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	94.08%	85.11%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	93.77%	97.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.70%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.86%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.28%	94.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	89.76%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL3438	Q05513	Protein kinase C zeta	87.75%	88.48%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	87.52%	89.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.98%	95.78%
CHEMBL308	P06493	Cyclin-dependent kinase 1	86.58%	91.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.11%	91.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.75%	96.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.72%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.59%	95.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.53%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.22%	96.95%
CHEMBL4530	P00488	Coagulation factor XIII	80.55%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.54%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.06%	86.33%

Plants that contains it

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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.

Breonia chinensis

Campylotropis hirtella

Dendrobium loddigesii

Distephanus angulifolius

Eucalyptus apodophylla

Glycosmis macrophylla