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(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 3382fbd2-653c-4e38-8ee3-f80b138a0a4b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1)O
SMILES (Isomeric) C[C@H]1C[C@]2([C@H]([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1)O
InChI InChI=1S/C52H87NO22/c1-20-14-52(66)44(53-15-20)21(2)32-26(75-52)13-24-22-7-8-30-49(3,4)31(10-12-50(30,5)23(22)9-11-51(24,32)6)71-46-40(65)37(62)41(29(18-56)70-46)72-48-43(74-47-39(64)36(61)34(59)27(16-54)68-47)42(35(60)28(17-55)69-48)73-45-38(63)33(58)25(57)19-67-45/h20-48,53-66H,7-19H2,1-6H3/t20-,21-,22+,23-,24-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45-,46-,47-,48-,50+,51-,52-/m0/s1
InChI Key FEAQDEHNVUXOSO-RLJPWLGZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H87NO22
Molecular Weight 1078.20 g/mol
Exact Mass 1077.57197340 g/mol
Topological Polar Surface Area (TPSA) 358.00 Ų
XlogP -0.80

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-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R,5R,7S,10R,11S,14S,15R,16S,17S,20S,22S,24S)-22-hydroxy-6,6,10,14,16,20-hexamethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-7-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.95% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.32% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.97% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.83% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.85% 95.58%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.78% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 94.18% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.81% 92.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.73% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.99% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.80% 95.50%
CHEMBL204 P00734 Thrombin 90.43% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.07% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.96% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.53% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 87.55% 98.10%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.51% 91.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.45% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.61% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.52% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.68% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.69% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 83.51% 90.17%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.07% 95.00%
CHEMBL206 P03372 Estrogen receptor alpha 82.95% 97.64%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.58% 96.38%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.24% 95.36%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.17% 95.38%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.01% 97.86%
CHEMBL299 P17252 Protein kinase C alpha 81.55% 98.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.43% 97.28%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.96% 96.67%

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.
Solanum lycopersicum

Cross-Links

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PubChem 101346307
LOTUS LTS0270228
wikiData Q104993898