methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	6239e280-3ee7-42ad-90a1-f04b398e0435
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name	methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES (Canonical)	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC
SMILES (Isomeric)	CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OC
InChI	InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7,9,11,13-15,17-19,21-23H,5-6H2,1-3H3
InChI Key	KYVUMEGNMQDSHO-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₆O₁₁
Molecular Weight	418.40 g/mol
Exact Mass	418.14751164 g/mol
Topological Polar Surface Area (TPSA)	161.00 Å²
XlogP	-1.70

Synonyms

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Methyl 3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

methyl 5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.39%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.95%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.63%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.45%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.07%	95.83%

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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