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14-[5-Hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-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 8c0c977a-defa-47d8-b8a2-6f303c67c2e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 14-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-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)OC19C(C(C(=C)CO9)O)O
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)OC19C(C(C(=C)CO9)O)O
InChI InChI=1S/C43H66O18/c1-16-13-56-43(37(53)29(16)47)17(2)28-26(61-43)12-23-21-7-6-19-10-20(44)11-27(42(19,5)22(21)8-9-41(23,28)4)58-40-36(60-39-34(52)32(50)30(48)18(3)57-39)35(25(46)15-55-40)59-38-33(51)31(49)24(45)14-54-38/h6,17-18,20-40,44-53H,1,7-15H2,2-5H3
InChI Key BTPXTFRSIGTXMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H66O18
Molecular Weight 871.00 g/mol
Exact Mass 870.42491525 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-[5-Hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',16-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 97.71% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.21% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.70% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.72% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.70% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.83% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.32% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.63% 97.09%
CHEMBL1871 P10275 Androgen Receptor 88.49% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.98% 94.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.89% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.43% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.40% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.58% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.48% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 82.46% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.41% 92.94%
CHEMBL204 P00734 Thrombin 80.42% 96.01%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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 162847716
LOTUS LTS0120826
wikiData Q104945787