2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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	8b82561d-c16f-4ed7-a6dd-8c2bc9d4fb9d
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI	InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1
InChI Key	PEFNSGRTCBGNAN-RQXATKFSSA-N
Popularity	0 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	0.50

Synonyms

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SCHEMBL16755609

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
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	19952.6 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	11220.2 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	11220.2 nM 15848.9 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.48%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.15%	99.15%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.63%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.06%	94.00%
CHEMBL3194	P02766	Transthyretin	91.20%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.16%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.56%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	89.09%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.65%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.98%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.37%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.30%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.74%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.10%	95.89%

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.

Calliandra eriophylla

Campanula alata

Centaurea cuneifolia subsp. cuneifolia

Centaurea pseudoscabiosa

Chondrodendron tomentosum