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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 9d60bea2-7464-4bc6-a49f-795e85e17bc1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)21(2)34-30(83-56)13-26-24-7-6-23-12-29(27(60)14-55(23,5)25(24)9-10-54(26,34)4)75-51-43(70)40(67)45(33(17-59)78-51)79-53-48(47(38(65)32(16-58)77-53)81-49-41(68)36(63)28(61)19-72-49)82-52-44(71)46(37(64)31(15-57)76-52)80-50-42(69)39(66)35(62)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/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-,52+,53+,54+,55+,56-/m1/s1
InChI Key FOHQXMGSJUQURZ-PRCJOZDFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H92O27
Molecular Weight 1197.30 g/mol
Exact Mass 1196.58259765 g/mol
Topological Polar Surface Area (TPSA) 414.00 Ų
XlogP -2.40

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-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.18% 96.61%
CHEMBL204 P00734 Thrombin 94.89% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL233 P35372 Mu opioid receptor 94.33% 97.93%
CHEMBL226 P30542 Adenosine A1 receptor 94.24% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.10% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.97% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 91.95% 98.10%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 91.94% 97.86%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.60% 92.86%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.22% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 87.94% 95.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.83% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.11% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.88% 95.58%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.80% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.43% 97.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.17% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.99% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.54% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.12% 92.94%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.44% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.96% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.18% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.08% 91.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.99% 97.29%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.97% 93.04%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.97% 98.99%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.86% 96.38%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 82.80% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.66% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.30% 96.67%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.96% 97.28%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.91% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.39% 95.36%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 80.78% 100.00%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.35% 92.86%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.34% 99.17%

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.
Triteleia hyacinthina

Cross-Links

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PubChem 101921643
LOTUS LTS0070476
wikiData Q104998764