7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

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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	fb467ec8-1ee6-4ba4-bdf7-22455fcd4830
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
SMILES (Isomeric)	CC1C(C(C([C@@H](O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
InChI	InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1
InChI Key	ARGKVCXINMKCAZ-HAXTVYHKSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₃₄O₁₅
Molecular Weight	610.60 g/mol
Exact Mass	610.18977037 g/mol
Topological Polar Surface Area (TPSA)	234.00 Å²
XlogP	-0.50

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
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	99.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.93%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.29%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.98%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.94%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.66%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.18%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.05%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.28%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.49%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.36%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.96%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	83.45%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.30%	94.80%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.86%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.02%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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