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Jiangrine B

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 2583a51f-15d7-4030-8f75-e4adff7e9f6b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 1-[2-(1H-indol-3-yl)ethyl]-5-[(1S,2R)-1,2,3-trihydroxypropyl]pyrrole-2-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H20N2O4/c21-10-13-5-6-16(18(24)17(23)11-22)20(13)8-7-12-9-19-15-4-2-1-3-14(12)15/h1-6,9-10,17-19,22-24H,7-8,11H2/t17-,18+/m1/s1
InChI Key ZRBCSTRGKLTTKW-MSOLQXFVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H20N2O4
Molecular Weight 328.40 g/mol
Exact Mass 328.14230712 g/mol
Topological Polar Surface Area (TPSA) 98.50 Ų
XlogP 0.40

Synonyms

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CHEMBL3357674
DTXSID001119359
1638757-92-2
rel-1-[2-(1H-Indol-3-yl)ethyl]-5-[(1R,2S)-1,2,3-trihydroxypropyl]-1H-pyrrole-2-carboxaldehyde

2D Structure

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2D Structure of Jiangrine B

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.01% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 94.06% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.27% 94.62%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.46% 96.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.09% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.97% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 85.29% 91.49%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.84% 91.71%
CHEMBL4208 P20618 Proteasome component C5 82.80% 90.00%
CHEMBL240 Q12809 HERG 81.90% 89.76%
CHEMBL255 P29275 Adenosine A2b receptor 81.81% 98.59%
CHEMBL2535 P11166 Glucose transporter 80.46% 98.75%

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 118722353
LOTUS LTS0220153
wikiData Q77492516