7-(1,3-Benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one

Details

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Internal ID 8447bab4-3349-44d2-80c9-1722768eebca
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-en-1-one
SMILES (Canonical) C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3
SMILES (Isomeric) C1CCN(C1)C(=O)CCCCC=CC2=CC3=C(C=C2)OCO3
InChI InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2
InChI Key UUHCCOYKUNWUQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H23NO3
Molecular Weight 301.40 g/mol
Exact Mass 301.16779360 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-(1,3-Benzodioxol-5-yl)-1-pyrrolidin-1-ylhept-6-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 + 0.9957 99.57%
Caco-2 + 0.8251 82.51%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6876 68.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9069 90.69%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8656 86.56%
P-glycoprotein inhibitior + 0.6041 60.41%
P-glycoprotein substrate - 0.8666 86.66%
CYP3A4 substrate - 0.5547 55.47%
CYP2C9 substrate + 0.6133 61.33%
CYP2D6 substrate - 0.8159 81.59%
CYP3A4 inhibition + 0.6791 67.91%
CYP2C9 inhibition - 0.8789 87.89%
CYP2C19 inhibition + 0.5983 59.83%
CYP2D6 inhibition + 0.5488 54.88%
CYP1A2 inhibition + 0.8459 84.59%
CYP2C8 inhibition - 0.8946 89.46%
CYP inhibitory promiscuity + 0.6423 64.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5485 54.85%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.6411 64.11%
Skin irritation - 0.7302 73.02%
Skin corrosion - 0.7851 78.51%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7480 74.80%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8157 81.57%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8646 86.46%
Acute Oral Toxicity (c) III 0.7671 76.71%
Estrogen receptor binding + 0.7286 72.86%
Androgen receptor binding + 0.8874 88.74%
Thyroid receptor binding + 0.6335 63.35%
Glucocorticoid receptor binding - 0.6540 65.40%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.6174 61.74%
Honey bee toxicity - 0.9404 94.04%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5752 57.52%
Fish aquatic toxicity + 0.7146 71.46%

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 95.42% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.33% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.63% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.02% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.47% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.15% 96.77%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 91.71% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.11% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.23% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.97% 89.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.14% 86.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.46% 96.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.33% 90.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.16% 94.80%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.57% 93.99%
CHEMBL5028 O14672 ADAM10 80.38% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%

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.
Piper nigrum

Cross-Links

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PubChem 85345526
LOTUS LTS0219104
wikiData Q105279324