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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-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 88122c94-1113-48ad-bbab-0a6f34f652b7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)29(42)19(3)48-36)51-35-33(46)31(44)30(43)26(15-40)49-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19-,21-,22+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1
InChI Key IKAYEJRMYZTEIT-SWAFVVTLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 2.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.41% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.66% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.41% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.32% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.05% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.74% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 87.44% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.21% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.11% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 83.02% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.86% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.62% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.47% 93.04%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.04% 94.50%

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.
Liriope muscari

Cross-Links

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PubChem 162957846
LOTUS LTS0120524
wikiData Q105114252