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N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxopyrrolidin-2-ylidene)acetamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7d1c28f4-334e-4ce8-a288-5214ee8a9dc1
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxopyrrolidin-2-ylidene)acetamide
SMILES (Canonical) CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C=C3CCC(=O)N3
SMILES (Isomeric) CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C=C3CCC(=O)N3
InChI InChI=1S/C20H24N2O5/c1-11(2)8-14(22-18(25)10-13-6-7-17(24)21-13)16-9-12-4-3-5-15(23)19(12)20(26)27-16/h3-5,10-11,14,16,23H,6-9H2,1-2H3,(H,21,24)(H,22,25)
InChI Key JXGHXIFIIWVALX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24N2O5
Molecular Weight 372.40 g/mol
Exact Mass 372.16852187 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-2-(5-oxopyrrolidin-2-ylidene)acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9494 94.94%
Caco-2 - 0.5940 59.40%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8100 81.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8889 88.89%
BSEP inhibitior + 0.7484 74.84%
P-glycoprotein inhibitior - 0.4568 45.68%
P-glycoprotein substrate + 0.6414 64.14%
CYP3A4 substrate + 0.6491 64.91%
CYP2C9 substrate + 0.6120 61.20%
CYP2D6 substrate - 0.8799 87.99%
CYP3A4 inhibition - 0.8112 81.12%
CYP2C9 inhibition - 0.7016 70.16%
CYP2C19 inhibition - 0.6597 65.97%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.8154 81.54%
CYP2C8 inhibition - 0.7292 72.92%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4925 49.25%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9828 98.28%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6748 67.48%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5658 56.58%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6414 64.14%
Acute Oral Toxicity (c) III 0.6022 60.22%
Estrogen receptor binding + 0.6884 68.84%
Androgen receptor binding + 0.6133 61.33%
Thyroid receptor binding - 0.5458 54.58%
Glucocorticoid receptor binding + 0.5504 55.04%
Aromatase binding - 0.5918 59.18%
PPAR gamma + 0.6794 67.94%
Honey bee toxicity - 0.8584 85.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8860 88.60%

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 98.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.61% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.43% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 93.17% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.59% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.48% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.81% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.56% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.15% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.72% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.20% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.78% 100.00%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 83.33% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.59% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.32% 99.15%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.68% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 81.60% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.06% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%
CHEMBL2535 P11166 Glucose transporter 80.62% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.46% 90.08%
CHEMBL236 P41143 Delta opioid receptor 80.33% 99.35%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163062105
LOTUS LTS0008735
wikiData Q105136562