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Alantrypinene 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 49648796-8741-4637-9386-22945f5cbc0b
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (1R,12R,16R)-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H16N4O2/c1-20-19-23-14-8-4-2-6-12(14)18(27)25(19)16(17(26)24-20)10-21(20)11-22-15-9-5-3-7-13(15)21/h2-9,11,16H,10H2,1H3,(H,24,26)/t16-,20+,21-/m1/s1
InChI Key UGJOAVUFFONAPW-TYCQWZJGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H16N4O2
Molecular Weight 356.40 g/mol
Exact Mass 356.12732577 g/mol
Topological Polar Surface Area (TPSA) 74.10 Ų
XlogP 1.10

Synonyms

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(1R,12R,16R)-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,3'-indole]-3,14-dione
(1R,12R,16R)-12-methylspiro(2,10,13-triazatetracyclo(10.2.2.02,11.04,9)hexadeca-4,6,8,10-tetraene-16,3'-indole)-3,14-dione
RefChem:110489
853245-38-2
CHEBI:203420

2D Structure

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2D Structure of Alantrypinene 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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.97% 99.23%
CHEMBL204 P00734 Thrombin 95.75% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.84% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.04% 85.14%
CHEMBL5805 Q9NR97 Toll-like receptor 8 90.57% 96.25%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 90.48% 98.59%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.32% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.04% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.85% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.27% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.28% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.93% 94.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.40% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.09% 92.67%
CHEMBL3524 P56524 Histone deacetylase 4 80.98% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.01% 91.11%

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 139584890
LOTUS LTS0064492
wikiData Q77377604