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(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5Z)-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol

Table of Contents

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 5e5ff134-6894-45bb-be23-663eae346169
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5Z)-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1(CCC(O1)C(C)(C)O)C=CCC(C)(C=C)OC2C(C(C(C(O2)CO)O)O)O
SMILES (Isomeric) C[C@@]1(CC[C@H](O1)C(C)(C)O)/C=C\C[C@@](C)(C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI InChI=1S/C21H36O8/c1-6-20(4,29-18-17(25)16(24)15(23)13(12-22)27-18)9-7-10-21(5)11-8-14(28-21)19(2,3)26/h6-7,10,13-18,22-26H,1,8-9,11-12H2,2-5H3/b10-7-/t13-,14+,15-,16+,17-,18+,20-,21+/m1/s1
InChI Key QRGRNEUSNHIAOU-SOHRVHQUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H36O8
Molecular Weight 416.50 g/mol
Exact Mass 416.24101810 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3S,5Z)-6-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhexa-1,5-dien-3-yl]oxyoxane-3,4,5-triol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.12% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.09% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.17% 97.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.92% 96.21%
CHEMBL1977 P11473 Vitamin D receptor 87.52% 99.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.27% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.39% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 86.19% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.19% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 85.18% 98.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.06% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.43% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.91% 92.62%
CHEMBL3589 P55263 Adenosine kinase 82.52% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 81.72% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.99% 91.03%
CHEMBL3401 O75469 Pregnane X receptor 80.93% 94.73%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.60% 92.78%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.57% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

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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There are no matching plants.

Cross-Links

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PubChem 163073852
LOTUS LTS0066809
wikiData Q105226288