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2-[5-Hydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-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 4f7fe6f0-d875-4cc9-9002-f6969ce89d55
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[5-hydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(=C)CO9
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(=C)CO9
InChI InChI=1S/C43H66O16/c1-18-8-11-43(54-15-18)19(2)30-28(59-43)14-25-23-7-6-21-12-22(44)13-29(42(21,5)24(23)9-10-41(25,30)4)56-40-37(58-39-35(51)33(49)31(47)20(3)55-39)36(27(46)17-53-40)57-38-34(50)32(48)26(45)16-52-38/h6,19-20,22-40,44-51H,1,7-17H2,2-5H3
InChI Key KRNSPGCTUAIFKQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O16
Molecular Weight 839.00 g/mol
Exact Mass 838.43508601 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Hydroxy-2-(16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4-(3,4,5-trihydroxyoxan-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 98.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.33% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.56% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.30% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.47% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.28% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.79% 98.95%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.44% 94.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.19% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.01% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.86% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.47% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.47% 95.89%
CHEMBL5028 O14672 ADAM10 83.33% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.14% 92.62%
CHEMBL259 P32245 Melanocortin receptor 4 81.03% 95.38%
CHEMBL221 P23219 Cyclooxygenase-1 80.90% 90.17%
CHEMBL1871 P10275 Androgen Receptor 80.75% 96.43%
CHEMBL1914 P06276 Butyrylcholinesterase 80.48% 95.00%

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.
Beaucarnea recurvata

Cross-Links

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PubChem 85143991
LOTUS LTS0192645
wikiData Q105145132