N-[2-(2,2-dimethylchromen-6-yl)ethyl]butanamide

Details

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Internal ID cd28d8b1-70f4-4eff-9df6-dc41949a65c0
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name N-[2-(2,2-dimethylchromen-6-yl)ethyl]butanamide
SMILES (Canonical) CCCC(=O)NCCC1=CC2=C(C=C1)OC(C=C2)(C)C
SMILES (Isomeric) CCCC(=O)NCCC1=CC2=C(C=C1)OC(C=C2)(C)C
InChI InChI=1S/C17H23NO2/c1-4-5-16(19)18-11-9-13-6-7-15-14(12-13)8-10-17(2,3)20-15/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,18,19)
InChI Key QBSPTNMLIGDTQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23NO2
Molecular Weight 273.37 g/mol
Exact Mass 273.172878976 g/mol
Topological Polar Surface Area (TPSA) 38.30 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(2,2-dimethylchromen-6-yl)ethyl]butanamide

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 98.64% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.96% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.98% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.73% 99.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.37% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 86.49% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.65% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL2535 P11166 Glucose transporter 83.53% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.02% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.15% 89.33%

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.
Amyris texana

Cross-Links

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PubChem 15693443
LOTUS LTS0073419
wikiData Q105217986