3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Details

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Internal ID 7ac0aeb1-d848-4782-9044-07fdeb0ed48b
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
IUPAC Name 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILES (Canonical) C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
InChI InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)
InChI Key VSHUQLRHTJOKTA-UHFFFAOYSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C17H17NO4
Molecular Weight 299.32 g/mol
Exact Mass 299.11575802 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 2.40

Synonyms

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DTXSID70711131
HMS3604I15
3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]PROP-2-ENAMIDE

2D Structure

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2D Structure of 3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

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 99.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 93.31% 89.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.23% 99.17%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 90.58% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.11% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.60% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL3194 P02766 Transthyretin 87.09% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.95% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.66% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.84% 90.71%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 84.53% 97.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.43% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.28% 95.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.71% 85.00%
CHEMBL3401 O75469 Pregnane X receptor 82.00% 94.73%
CHEMBL236 P41143 Delta opioid receptor 81.44% 99.35%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.40% 96.95%
CHEMBL2535 P11166 Glucose transporter 81.33% 98.75%
CHEMBL233 P35372 Mu opioid receptor 81.11% 97.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.27% 95.56%

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.
Annona cherimola
Annona montana
Cannabis sativa
Ceratostigma willmottianum
Crinum asiaticum
Limonium sinense
Mitrephora tomentosa
Piper umbellatum
Tetragonia tetragonoides
Xylopia aethiopica

Cross-Links

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PubChem 54408305
LOTUS LTS0204950
wikiData Q82646657