(6E)-6-[[5-(hydroxymethyl)furan-2-yl]methylidene]-7-methyl-7H-cyclopenta[c]pyridin-5-one

Details

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Internal ID 94ef11f5-a196-4002-af0b-fe0654c24c5f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
IUPAC Name (6E)-6-[[5-(hydroxymethyl)furan-2-yl]methylidene]-7-methyl-7H-cyclopenta[c]pyridin-5-one
SMILES (Canonical) CC1C2=C(C=CN=C2)C(=O)C1=CC3=CC=C(O3)CO
SMILES (Isomeric) CC\1C2=C(C=CN=C2)C(=O)/C1=C/C3=CC=C(O3)CO
InChI InChI=1S/C15H13NO3/c1-9-13(6-10-2-3-11(8-17)19-10)15(18)12-4-5-16-7-14(9)12/h2-7,9,17H,8H2,1H3/b13-6+
InChI Key OVNLZHRFTIHSTC-AWNIVKPZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H13NO3
Molecular Weight 255.27 g/mol
Exact Mass 255.08954328 g/mol
Topological Polar Surface Area (TPSA) 63.30 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6E)-6-[[5-(hydroxymethyl)furan-2-yl]methylidene]-7-methyl-7H-cyclopenta[c]pyridin-5-one

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
CHEMBL2581 P07339 Cathepsin D 95.82% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.77% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 88.09% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.15% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.06% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.29% 90.24%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.28% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.28% 96.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.99% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.32% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.00% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.31% 100.00%

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.
Harpagophytum zeyheri

Cross-Links

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PubChem 10706174
LOTUS LTS0040990
wikiData Q105200878