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Saponin

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 1df1d2a4-5a0f-495e-aee4-3b4a07815ef2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,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+,53-,54+,55-,56+,57?,58?/m1/s1
InChI Key MAEBCGDGGATMSC-OSHGGGOQSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C58H94O27
Molecular Weight 1223.30 g/mol
Exact Mass 1222.59824772 g/mol
Topological Polar Surface Area (TPSA) 422.00 Ų
XlogP -2.70

Synonyms

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Steroid Saponins
RefChem:884571
CHEBI:26605
NSC246128
(2R,4S,5R,10S,13R,14R,18S,20R)-10-((2S,3R,4S,5S)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosane-20-carbaldehyde
C58H94O27
NSC 104795
NSC-135029
BRN 0078682
MAEBCGDGGATMSC-OSHGGGOQSA-N
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Saponin

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 95.69% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.70% 91.24%
CHEMBL226 P30542 Adenosine A1 receptor 93.05% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.69% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.42% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.80% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.86% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL233 P35372 Mu opioid receptor 87.18% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.25% 97.28%
CHEMBL4302 P08183 P-glycoprotein 1 84.57% 92.98%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.10% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.01% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.81% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.34% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 83.24% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.52% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.92% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.84% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.27% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.62% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.60% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.38% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.29% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.09% 100.00%
CHEMBL5028 O14672 ADAM10 80.05% 97.50%

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.
There are no matching plants.

Cross-Links

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PubChem 198016
LOTUS LTS0165216
wikiData Q105160283