(1S,2S,4R)-1,8-Epoxy-p-menthan-2-ol 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	235de6d1-9f47-47b5-8d46-492f7335b504
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	2-(hydroxymethyl)-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol
SMILES (Canonical)	CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)C
SMILES (Isomeric)	CC1(C2CCC(O1)(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)C
InChI	InChI=1S/C16H28O7/c1-15(2)8-4-5-16(3,23-15)10(6-8)22-14-13(20)12(19)11(18)9(7-17)21-14/h8-14,17-20H,4-7H2,1-3H3
InChI Key	NWZYTZHMCGWGOF-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₂₈O₇
Molecular Weight	332.39 g/mol
Exact Mass	332.18350323 g/mol
Topological Polar Surface Area (TPSA)	109.00 Å²
XlogP	-0.40

Synonyms

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CHEBI:174502

(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside

(-)-(1R,2R,4S)-2-Hydroxy-1,8-cineole beta-D-glucopyranoside

2-(hydroxymethyl)-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl)oxy]oxane-3,4,5-triol

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	96.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.50%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.23%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.33%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.59%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.30%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.50%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.61%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.51%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%

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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