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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 4c03167c-c5b5-45b4-8463-e7aaa7e8e2a1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O18/c1-19-8-13-45(56-18-19)20(2)29-26(63-45)15-44(55)25-7-6-22-14-23(9-11-42(22,4)24(25)10-12-43(29,44)5)58-41-38(62-39-35(53)33(51)30(48)21(3)57-39)37(32(50)28(17-47)60-41)61-40-36(54)34(52)31(49)27(16-46)59-40/h6,19-21,23-41,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38-,39+,40+,41-,42+,43-,44-,45-/m1/s1
InChI Key QIZNRQWPFPHPRK-SMGLCWJASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O18
Molecular Weight 901.00 g/mol
Exact Mass 900.47186544 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.10

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,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1R,2R,4S,5'R,6R,7S,8R,9R,12S,13R,16S)-2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 94.93% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.05% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.90% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.75% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.28% 86.33%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.74% 89.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.29% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.86% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.69% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.80% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.84% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.10% 93.56%
CHEMBL2581 P07339 Cathepsin D 84.09% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.64% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.65% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.02% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.09% 100.00%

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.
Dracaena cochinchinensis

Cross-Links

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PubChem 163027292
LOTUS LTS0154756
wikiData Q105222492