1-[2-(2-Oxopropyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

Details

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Internal ID f8ad8833-9ce4-4006-96e6-16124937bb4b
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives
IUPAC Name 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILES (Canonical) CC(=O)CC1CCCN1C(=O)C=CC2=CC=CC=C2
SMILES (Isomeric) CC(=O)CC1CCCN1C(=O)C=CC2=CC=CC=C2
InChI InChI=1S/C16H19NO2/c1-13(18)12-15-8-5-11-17(15)16(19)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3
InChI Key NEMCZEDVHNYBHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H19NO2
Molecular Weight 257.33 g/mol
Exact Mass 257.141578849 g/mol
Topological Polar Surface Area (TPSA) 37.40 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2-(2-Oxopropyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 + 0.9539 95.39%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6326 63.26%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.9231 92.31%
OATP1B3 inhibitior + 0.9421 94.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6564 65.64%
P-glycoprotein inhibitior - 0.8819 88.19%
P-glycoprotein substrate - 0.7368 73.68%
CYP3A4 substrate - 0.6013 60.13%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8585 85.85%
CYP3A4 inhibition - 0.8386 83.86%
CYP2C9 inhibition + 0.5501 55.01%
CYP2C19 inhibition + 0.8615 86.15%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.5241 52.41%
CYP2C8 inhibition - 0.8000 80.00%
CYP inhibitory promiscuity + 0.5954 59.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5814 58.14%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.8307 83.07%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7911 79.11%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6041 60.41%
skin sensitisation - 0.8964 89.64%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8053 80.53%
Acute Oral Toxicity (c) III 0.7069 70.69%
Estrogen receptor binding - 0.5639 56.39%
Androgen receptor binding + 0.7188 71.88%
Thyroid receptor binding - 0.7747 77.47%
Glucocorticoid receptor binding - 0.6492 64.92%
Aromatase binding + 0.6023 60.23%
PPAR gamma - 0.9048 90.48%
Honey bee toxicity - 0.9659 96.59%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7751 77.51%

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 96.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.23% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.08% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.93% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.50% 91.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.53% 96.25%
CHEMBL3524 P56524 Histone deacetylase 4 81.97% 92.97%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 81.79% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.60% 97.09%

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.
Dendrobium chrysanthum

Cross-Links

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PubChem 72801134
LOTUS LTS0261645
wikiData Q105178049