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Aplysinamisine I

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 161c844a-701a-4278-8695-aed50bc723fd
Taxonomy Organoheterocyclic compounds > Azolines > Isoxazolines
IUPAC Name (6R)-N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical) COC1=C(C(C2(CC(=NO2)C(=O)NCC=CC3=CN=C(N3)N)C=C1Br)O)Br
SMILES (Isomeric) COC1=C([C@@H](C2(CC(=NO2)C(=O)NC/C=C/C3=CN=C(N3)N)C=C1Br)O)Br
InChI InChI=1S/C16H17Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h2-3,5,7,13,24H,4,6H2,1H3,(H,20,25)(H3,19,21,22)/b3-2+/t13-,16?/m0/s1
InChI Key RPBHRSIJJYCYKG-KFALPHBMSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C16H17Br2N5O4
Molecular Weight 503.10 g/mol
Exact Mass 502.96268 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.20

Synonyms

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150417-67-7
Aplysinamisine-I
(6R)-N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N-(3-(2-amino-1H-imidazol-4-yl)-2-propenyl)-7,9-dibromo-10-hydroxy-8-methoxy-, (5S-(3(Z),5alpha,10beta))-

2D Structure

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2D Structure of Aplysinamisine I

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.28% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 97.09% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.39% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.32% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 89.68% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.12% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 87.82% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.49% 95.71%
CHEMBL230 P35354 Cyclooxygenase-2 87.09% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.85% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.01% 96.00%
CHEMBL4208 P20618 Proteasome component C5 85.99% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.15% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.43% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.71% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.80% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.25% 89.34%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.18% 92.29%

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 6444286
LOTUS LTS0063100
wikiData Q105242590