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[(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

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 043b8c2c-78f9-40f0-a182-1dd288b94127
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H45NO18/c1-20(43)53-19-40-31(56-22(3)45)28(47)27-30(55-21(2)44)41(40)39(7,52)32(29(33(40)57-23(4)46)58-34(48)24-12-9-8-10-13-24)59-36(50)37(5,51)16-15-26-25(14-11-17-42-26)35(49)54-18-38(27,6)60-41/h8-14,17,27,29-33,51-52H,15-16,18-19H2,1-7H3/t27-,29-,30+,31-,32-,33+,37+,38+,39+,40-,41+/m0/s1
InChI Key WLMGYTNCKLQIDI-JVQDRUHTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H45NO18
Molecular Weight 839.80 g/mol
Exact Mass 839.26366359 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,15R,18S,19R,20S,21R,22R,24S,25R,26R)-20,22,25-triacetyloxy-21-(acetyloxymethyl)-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate

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 97.17% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.57% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.02% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 95.75% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.27% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.20% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 91.68% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.32% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.51% 82.69%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.31% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.17% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.85% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.70% 98.75%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.06% 94.08%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.25% 93.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.08% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.61% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.27% 97.25%
CHEMBL4208 P20618 Proteasome component C5 81.39% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.25% 91.07%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.37% 96.67%

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 162848008
LOTUS LTS0055674
wikiData Q105308056