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CID 21637546

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 51629ec2-69cd-4615-a8d4-4f0b92c42ddd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,7S,8R,9S,10S,13R,14S,16S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3/t23-,25-,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39+,40-,42+,43-,44+/m1/s1
InChI Key PEVRNEDRRNBORS-LOPOETKESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H72O13
Molecular Weight 809.00 g/mol
Exact Mass 808.49729235 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 4.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 21637546

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.46% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.42% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.84% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.27% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.45% 92.62%
CHEMBL2581 P07339 Cathepsin D 88.27% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.78% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.64% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.60% 92.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.59% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.38% 94.33%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.29% 92.78%
CHEMBL5028 O14672 ADAM10 84.23% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 83.31% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.23% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.86% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 81.70% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.56% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.51% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.36% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.27% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.99% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.93% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.13% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21637546
LOTUS LTS0080711
wikiData Q77498352