1-(6-Methoxy-3-oxo-2-propan-2-ylidene-1-benzofuran-5-yl)ethyl 2-methylpropanoate

Details

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Internal ID b3e6fe21-fb88-43ef-b2ca-7868f030f556
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 1-(6-methoxy-3-oxo-2-propan-2-ylidene-1-benzofuran-5-yl)ethyl 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC(C)C1=C(C=C2C(=C1)C(=O)C(=C(C)C)O2)OC
SMILES (Isomeric) CC(C)C(=O)OC(C)C1=C(C=C2C(=C1)C(=O)C(=C(C)C)O2)OC
InChI InChI=1S/C18H22O5/c1-9(2)17-16(19)13-7-12(11(5)22-18(20)10(3)4)14(21-6)8-15(13)23-17/h7-8,10-11H,1-6H3
InChI Key VHOVBMOMVZFLIL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H22O5
Molecular Weight 318.40 g/mol
Exact Mass 318.14672380 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 5
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-(6-Methoxy-3-oxo-2-propan-2-ylidene-1-benzofuran-5-yl)ethyl 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.7755 77.55%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6968 69.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9308 93.08%
OATP1B3 inhibitior + 0.9557 95.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5902 59.02%
P-glycoprotein inhibitior - 0.6533 65.33%
P-glycoprotein substrate - 0.8270 82.70%
CYP3A4 substrate + 0.5317 53.17%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.6437 64.37%
CYP2C9 inhibition - 0.6822 68.22%
CYP2C19 inhibition + 0.7755 77.55%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition + 0.8620 86.20%
CYP2C8 inhibition - 0.7522 75.22%
CYP inhibitory promiscuity + 0.7851 78.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.4054 40.54%
Eye corrosion - 0.9470 94.70%
Eye irritation + 0.6255 62.55%
Skin irritation - 0.7859 78.59%
Skin corrosion - 0.9706 97.06%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5330 53.30%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5710 57.10%
skin sensitisation - 0.6923 69.23%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7619 76.19%
Acute Oral Toxicity (c) III 0.4151 41.51%
Estrogen receptor binding + 0.9095 90.95%
Androgen receptor binding - 0.5612 56.12%
Thyroid receptor binding - 0.5426 54.26%
Glucocorticoid receptor binding - 0.5552 55.52%
Aromatase binding + 0.5834 58.34%
PPAR gamma + 0.5844 58.44%
Honey bee toxicity - 0.7387 73.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5749 57.49%
Fish aquatic toxicity + 0.9884 98.84%

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 94.09% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.02% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.03% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.84% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.10% 94.00%
CHEMBL2535 P11166 Glucose transporter 86.18% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.84% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.68% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.63% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.43% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.27% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.79% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.76% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.38% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.30% 92.62%

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.
Enceliopsis argophylla

Cross-Links

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PubChem 162910405
LOTUS LTS0210851
wikiData Q105286544