Torachrysone 8-glucoside

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	92e14261-0513-4c34-bbb4-56868fac816c
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name	1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
SMILES (Canonical)	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC
SMILES (Isomeric)	CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)OC
InChI	InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3
InChI Key	GHKWPHRULCFTBB-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₉
Molecular Weight	408.40 g/mol
Exact Mass	408.14203234 g/mol
Topological Polar Surface Area (TPSA)	146.00 Å²
XlogP	1.20

Synonyms

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1-[1-Hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

Torachrysone 8-O-beta-D-glucoside; Torachrysone-8-O-beta-D-glucopyranoside

CHEBI:168095

1-[1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone

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	98.98%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.96%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.25%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.70%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.43%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.96%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.21%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.44%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.13%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.24%	95.50%
CHEMBL4208	P20618	Proteasome component C5	83.03%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.57%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.09%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.10%	97.21%

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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