2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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	8b0fe739-8a5b-42d3-b585-7e9f3687accf
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
InChI	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18-,21-/m0/s1
InChI Key	OXGUCUVFOIWWQJ-LDWSSRBJSA-N
Popularity	83 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀O₁₁
Molecular Weight	448.40 g/mol
Exact Mass	448.10056145 g/mol
Topological Polar Surface Area (TPSA)	186.00 Å²
XlogP	0.90

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
CHEMBL1900	P15121	Aldose reductase	150 nM	IC50	via Super-PRED
CHEMBL3729	P22748	Carbonic anhydrase IV	67.3 nM	Ki	via Super-PRED
CHEMBL2326	P43166	Carbonic anhydrase VII	3.9 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	43.5 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.14%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.04%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	92.01%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.54%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.50%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL3194	P02766	Transthyretin	87.42%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.11%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.06%	96.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.30%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.11%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.02%	93.65%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.26%	80.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.95%	97.36%

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.

Asanthus thyrsiflorus

Ascarina lucida

Astragalus brachycarpus

Bupleurum rotundifolium

Caesalpinia pulcherrima

Calligonum leucocladum

Casearia ilicifolia