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Isobrucine

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 0c2d3cf9-d8d3-40bc-8a05-ebb375f3b097
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name (1R,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
SMILES (Canonical) COC1=C(C=C2C(=C1)C34CCN5C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)OC
SMILES (Isomeric) COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H](/C(=C\CO)/C5)C6=CCC(=O)N2[C@H]46)OC
InChI InChI=1S/C23H26N2O4/c1-28-18-10-16-17(11-19(18)29-2)25-21(27)4-3-14-15-9-20-23(16,22(14)25)6-7-24(20)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+/m0/s1
InChI Key XTGYWZXUYFAABL-XZZOEZDBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26N2O4
Molecular Weight 394.50 g/mol
Exact Mass 394.18925731 g/mol
Topological Polar Surface Area (TPSA) 62.20 Ų
XlogP 0.40

Synonyms

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CHEMBL2164629
CHEBI:132660
(3aR,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-5,6-dimethoxy-2,3,10,12,13,13a-hexahydro-9H,11bH-1,12-ethanopyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one

2D Structure

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2D Structure of Isobrucine

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 98.41% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.43% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.46% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.85% 91.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.64% 82.38%
CHEMBL261 P00915 Carbonic anhydrase I 90.29% 96.76%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.97% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL4208 P20618 Proteasome component C5 89.33% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.44% 91.07%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.76% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 81.11% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.04% 89.50%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.63% 92.38%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.43% 89.62%
CHEMBL2581 P07339 Cathepsin D 80.20% 98.95%

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 nux-vomica

Cross-Links

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PubChem 56598205
LOTUS LTS0168367
wikiData Q105341556