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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-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 163dd710-f6f7-43e8-af91-a355fc59568c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82O23/c1-19(17-65-45-40(62)37(59)35(57)30(14-51)69-45)5-8-27-20(2)33-29(67-27)12-24-22-7-6-21-11-28(25(54)13-50(21,4)23(22)9-10-49(24,33)3)68-47-41(63)38(60)43(32(16-53)71-47)72-48-42(64)44(36(58)31(15-52)70-48)73-46-39(61)34(56)26(55)18-66-46/h19,21-26,28-48,51-64H,5-18H2,1-4H3/t19-,21+,22-,23+,24+,25-,26-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46+,47-,48+,49+,50+/m1/s1
InChI Key PKTQXUALBDBJCD-RCTFAQQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O23
Molecular Weight 1051.20 g/mol
Exact Mass 1050.52468886 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-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 97.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.10% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 94.85% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.83% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.45% 96.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.19% 95.17%
CHEMBL4581 P52732 Kinesin-like protein 1 91.80% 93.18%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.06% 83.57%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.77% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.03% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.02% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.36% 97.29%
CHEMBL204 P00734 Thrombin 88.29% 96.01%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.96% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 87.78% 97.79%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 87.06% 96.37%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.85% 92.68%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.14% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.78% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.40% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.21% 97.47%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.09% 91.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.51% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 84.01% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.49% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.45% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.75% 97.33%
CHEMBL2514 O95665 Neurotensin receptor 2 82.63% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.58% 95.83%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.43% 95.58%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.62% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.75% 93.56%
CHEMBL233 P35372 Mu opioid receptor 80.65% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.28% 97.14%

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.
Allium stipitatum

Cross-Links

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PubChem 162888206
LOTUS LTS0095151
wikiData Q105210655