Sophoricoside

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	4016c5e4-b35e-4cd7-b603-2fd7e5d6194b
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name	5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)OC4C(C(C(C(O4)CO)O)O)O
SMILES (Isomeric)	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI	InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChI Key	ISQRJFLLIDGZEP-CMWLGVBASA-N
Popularity	45 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀O₁₀
Molecular Weight	432.40 g/mol
Exact Mass	432.10564683 g/mol
Topological Polar Surface Area (TPSA)	166.00 Å²
XlogP	0.90

Synonyms

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152-95-4

Genistein sophoricoside

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

Genistein sophoricoside [MI]

5',7'-Dihydroxy-4'-glucosyloxyisoflavone

UNII-J0407L5MGM

CHEMBL486626

J0407L5MGM

5,7-dihydroxy-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one

Genistein, 4'-beta-D-glucopyranoside

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

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	44668.4 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 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	99.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.95%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.20%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.42%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.45%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.91%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.14%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.94%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.59%	95.78%
CHEMBL3194	P02766	Transthyretin	86.16%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.08%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.46%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.00%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.08%	95.93%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.48%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.26%	90.71%

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.

Abies alba

Abies pinsapo subsp. marocana

Cyanostegia angustifolia

Dactylorhiza viridis

Diplopterygium glaucum