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Cangorinine E-1

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 3cbea32e-8f79-4b3d-beb5-0800d6225790
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21,22-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-24-yl] benzoate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(57-24(5)47)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(56-23(4)46)30-33(60-38(51)27-13-11-10-12-14-27)43(42,41(34,9)53)62-40(30,8)18-55-39(52)29-17-44-16-15-28(20)29/h10-17,20-21,30-36,53H,18-19H2,1-9H3/t20?,21?,30-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
InChI Key OSRVDUIIEIKWRP-QIMXLZNVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H49NO18
Molecular Weight 867.80 g/mol
Exact Mass 867.29496371 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.10

Synonyms

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cangorinine E-I
CHEBI:132395
Q27225559

2D Structure

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2D Structure of Cangorinine E-1

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.17% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 96.74% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.13% 81.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.12% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.01% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.23% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.91% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.96% 91.11%
CHEMBL5028 O14672 ADAM10 88.17% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.55% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.32% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.87% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.85% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.78% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.13% 83.00%

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 121232675
LOTUS LTS0201710
wikiData Q27225559