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(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-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 3e2155e9-27e2-4d1a-bcb3-2e700e475f0c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)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)OC1
SMILES (Isomeric) C[C@@H]1CC[C@@]2([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)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)OC1
InChI InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/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-/m1/s1
InChI Key BJNQXJIQCPPOHN-GSSXFXIZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O22
Molecular Weight 1035.20 g/mol
Exact Mass 1034.52977424 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4R,5'R,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.96% 97.09%
CHEMBL233 P35372 Mu opioid receptor 95.72% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 94.68% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.82% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.49% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.02% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 90.73% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.71% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.20% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.49% 95.58%
CHEMBL5255 O00206 Toll-like receptor 4 88.82% 92.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.41% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.39% 92.86%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.31% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.59% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.36% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.60% 91.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.51% 97.29%
CHEMBL204 P00734 Thrombin 84.80% 96.01%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.74% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.98% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.71% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 82.66% 97.64%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.20% 93.10%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.00% 97.31%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.90% 80.33%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 81.28% 96.67%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.25% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.59% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.28% 98.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 89.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.19% 95.36%

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.
Dichelostemma multiflorum
Tribulus terrestris

Cross-Links

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PubChem 163187660
LOTUS LTS0109056
wikiData Q104937194