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(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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 a988d6f9-1022-4708-9ae1-ea92da4cd2ae
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)(O)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)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[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@]([C@H](O6)CO)(O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)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/C51H86O23/c1-20(19-66-44-39(60)38(59)35(56)30(17-52)70-44)9-14-50(64)21(2)32-29(73-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,32)6)69-47-42(72-45-40(61)36(57)33(54)22(3)67-45)43(63)51(65,31(18-53)71-47)74-46-41(62)37(58)34(55)23(4)68-46/h20-47,52-65H,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+,49+,50-,51-/m1/s1
InChI Key SGRRIJHJAPNORJ-SOJCGQOQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H86O23
Molecular Weight 1067.20 g/mol
Exact Mass 1066.55598899 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.42% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.84% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.54% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.45% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.03% 94.45%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.19% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.02% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.24% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.06% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 86.79% 98.10%
CHEMBL4581 P52732 Kinesin-like protein 1 85.53% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.33% 93.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.93% 94.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.73% 95.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.44% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 83.95% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.60% 94.00%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.33% 97.86%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.26% 98.46%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.92% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.84% 97.50%
CHEMBL233 P35372 Mu opioid receptor 82.47% 97.93%
CHEMBL4302 P08183 P-glycoprotein 1 82.26% 92.98%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.02% 92.78%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.59% 95.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.64% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.32% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.21% 96.90%

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 163025713
LOTUS LTS0075815
wikiData Q105252558