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(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-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 a6b13ae5-add0-4f7b-86a7-0250cd744198
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
InChI InChI=1S/C51H84O24/c1-20(19-67-45-40(63)36(59)33(56)28(15-52)69-45)7-12-51(66)21(2)32-27(75-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)68-46-42(65)39(62)43(31(18-55)72-46)73-48-44(38(61)35(58)30(17-54)71-48)74-47-41(64)37(60)34(57)29(16-53)70-47/h5,20-21,23-48,52-66H,6-19H2,1-4H3/t20-,21+,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+,49+,50+,51-/m1/s1
InChI Key LDZIXNUYSSMOPW-JEGADGNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H84O24
Molecular Weight 1081.20 g/mol
Exact Mass 1080.53525354 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -2.30

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-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-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 98.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.51% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.63% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.91% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.62% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.91% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.86% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.83% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.31% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.12% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.17% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.87% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.56% 97.29%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.48% 94.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.80% 98.05%
CHEMBL4581 P52732 Kinesin-like protein 1 84.33% 93.18%
CHEMBL5255 O00206 Toll-like receptor 4 83.26% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.86% 100.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.28% 98.35%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.95% 94.23%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 81.91% 87.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.78% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.71% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.40% 94.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.16% 98.46%
CHEMBL1914 P06276 Butyrylcholinesterase 80.51% 95.00%
CHEMBL237 P41145 Kappa opioid receptor 80.14% 98.10%

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.
Tribulus terrestris

Cross-Links

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PubChem 101706915
LOTUS LTS0201424
wikiData Q105150462