2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-yl]Oxy-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	5050529a-0da3-44b3-aaaf-52d4fb0607b7
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1
InChI Key	OVSQVDMCBVZWGM-DHALZPNHSA-N
Popularity	414 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀O₁₂
Molecular Weight	464.40 g/mol
Exact Mass	464.09547607 g/mol
Topological Polar Surface Area (TPSA)	207.00 Å²
XlogP	0.40

Synonyms

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Isoquercitrin

SCHEMBL1643868

BDBM50318294

LMPK12112086

2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-yl]Oxy-Chromen-4-one

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
CHEMBL1916	P18825	Alpha-2c adrenergic receptor	4063 nM	Ki	PMID: 20408551
CHEMBL205	P00918	Carbonic anhydrase II	410 nM	Ki	via Super-PRED
CHEMBL3729	P22748	Carbonic anhydrase IV	75.7 nM	Ki	via Super-PRED
CHEMBL2326	P43166	Carbonic anhydrase VII	3.8 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	52.1 nM	Ki	via Super-PRED
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	950 nM	IC50	via Super-PRED
CHEMBL1250375	Q9NPH5	NADPH oxidase 4	830 nM	IC50	PMID: 20731357
CHEMBL1293232	Q16637	Survival motor neuron protein	446.7 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.54%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.96%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	92.68%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.26%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.17%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL3194	P02766	Transthyretin	88.77%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.77%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.25%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%

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.

Actiniopteris radiata

Aglaia laxiflora

Aizoon africanum

Alangium premnifolium