Marein

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	dbdf9053-7759-4a0c-8575-3f21a493d415
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name	(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
SMILES (Canonical)	C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
SMILES (Isomeric)	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI	InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
InChI Key	XGEYXJDOVMEJNG-HTFDPZBKSA-N
Popularity	15 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₁H₂₂O₁₁
Molecular Weight	450.40 g/mol
Exact Mass	450.11621151 g/mol
Topological Polar Surface Area (TPSA)	197.00 Å²
XlogP	0.70

Synonyms

Top

535-96-6

Okanin-4'-O-glucoside

CHEMBL490510

CY787E65J4

EINECS 208-623-1

(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-, (E)-

(E)-3-(3,4-Dihydroxyphenyl)-1-(4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl)-2-propen-1-one

Marein with hplc

(E)-3-(3,4-dihydroxyphenyl)-1-[4-(beta-D-glucopyranosyloxy)-2,3-dihydroxyphenyl]-2-propen-1-one

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2608	P10253	Lysosomal alpha-glucosidase	25118.9 nM	Potency	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	3981.1 nM	Potency	via CMAUP

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%
CHEMBL1951	P21397	Monoamine oxidase A	97.87%	91.49%
CHEMBL3194	P02766	Transthyretin	97.41%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.73%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.75%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.24%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.14%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.28%	80.78%

Plants that contains it

Top

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.

Abies pindrow

Achillea nana

Aconitum napellus

Astragalus bisulcatus

Baccharoides lasiopus

Bidens pilosa

Boenninghausenia albiflora

Bothriocline ripensis

Brachyglottis bidwillii

Calea lantanoides

Chromolaena odorata

Cibotium barometz