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Icajine

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 e49c9ab3-31c4-4228-ac0c-e377d21168cf
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
SMILES (Canonical) CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=CC=CC=C36)C1
SMILES (Isomeric) CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1
InChI InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1
InChI Key RNZRHJNFQWMXHB-ZXXLSYNSSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24N2O3
Molecular Weight 364.40 g/mol
Exact Mass 364.17869263 g/mol
Topological Polar Surface Area (TPSA) 49.80 Ų
XlogP 0.30

Synonyms

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5525-31-5
N-Methylpseudostrychnine
16,19-Secostrychnidine-10,16-dione, 19-methyl-
(1S,10S,22R,23R,24S)-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
19-methyl-16,19-seco-strychnidine-10,16-dione
SCHEMBL1445138
CHEMBL2164624
CHEBI:132668
(4aR,6aS,12aS,12bR,12cS)-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione

2D Structure

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2D Structure of Icajine

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
CHEMBL204 P00734 Thrombin 98.78% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.40% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.19% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.06% 90.71%
CHEMBL2581 P07339 Cathepsin D 92.41% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.12% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.16% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 90.12% 93.65%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.77% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.65% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.05% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.58% 93.40%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.65% 96.39%
CHEMBL217 P14416 Dopamine D2 receptor 83.57% 95.62%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.94% 88.84%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.14% 82.69%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.01% 85.11%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.85% 97.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.60% 96.25%

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.
Strychnos icaja
Strychnos nux-vomica

Cross-Links

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PubChem 3083907
LOTUS LTS0182775
wikiData Q104394065