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Echihumiline

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 54180f70-3c8a-49a9-9f1e-ea5dcc66353e
Taxonomy Alkaloids and derivatives
IUPAC Name [(7R,8R)-7-(3-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILES (Canonical) CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
SMILES (Isomeric) C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)(C)O)O)O
InChI InChI=1S/C20H31NO7/c1-12(2)10-16(23)28-15-7-9-21-8-6-14(17(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6,10,13,15,17,22,25-26H,7-9,11H2,1-5H3/t13-,15+,17+,20-/m0/s1
InChI Key XQRINBJLKOBTMI-XEQBAVFLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H31NO7
Molecular Weight 397.50 g/mol
Exact Mass 397.21005233 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 0.20

Synonyms

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XQRINBJLKOBTMI-XEQBAVFLSA-N

2D Structure

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2D Structure of Echihumiline

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 98.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.31% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.92% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.22% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.32% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.62% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.83% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.85% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.55% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.26% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.17% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.81% 97.09%
CHEMBL5028 O14672 ADAM10 81.33% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.29% 94.97%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%

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.
Echium humile

Cross-Links

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PubChem 15286355
LOTUS LTS0177420
wikiData Q105339993