(R)-1-O-b-D-glucopyranosyl-1,3-octanediol

Details

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Internal ID 730df8dd-887d-4684-ba6a-c611f6e99c9e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-(hydroxymethyl)-6-(3-hydroxyoctoxy)oxane-3,4,5-triol
SMILES (Canonical) CCCCCC(CCOC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CCCCCC(CCOC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C14H28O7/c1-2-3-4-5-9(16)6-7-20-14-13(19)12(18)11(17)10(8-15)21-14/h9-19H,2-8H2,1H3
InChI Key PDTNYXYWXDHHEM-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C14H28O7
Molecular Weight 308.37 g/mol
Exact Mass 308.18350323 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 0.00

Synonyms

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CHEBI:168463
2-(hydroxymethyl)-6-(3-hydroxyoctoxy)oxane-3,4,5-triol

2D Structure

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2D Structure of (R)-1-O-b-D-glucopyranosyl-1,3-octanediol

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
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.75% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.61% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.07% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.32% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.52% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.51% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.54% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.96% 93.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.51% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 85.58% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.89% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 84.13% 87.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.72% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.05% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.35% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.19% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.10% 91.81%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.94% 80.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.31% 85.94%

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.
Crescentia cujete

Cross-Links

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PubChem 14213498
LOTUS LTS0166476
wikiData Q105206772