3-(7-Methoxy-1-benzofuran-5-yl)prop-2-enal

Details

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Internal ID 10f9de08-bb6a-4be6-baa5-86e23b7e215c
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 3-(7-methoxy-1-benzofuran-5-yl)prop-2-enal
SMILES (Canonical) COC1=C2C(=CC(=C1)C=CC=O)C=CO2
SMILES (Isomeric) COC1=C2C(=CC(=C1)C=CC=O)C=CO2
InChI InChI=1S/C12H10O3/c1-14-11-8-9(3-2-5-13)7-10-4-6-15-12(10)11/h2-8H,1H3
InChI Key DERXCFWNEUEYDO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H10O3
Molecular Weight 202.21 g/mol
Exact Mass 202.062994177 g/mol
Topological Polar Surface Area (TPSA) 39.40 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(7-Methoxy-1-benzofuran-5-yl)prop-2-enal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5974 59.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9419 94.19%
OATP1B3 inhibitior + 0.9785 97.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.7119 71.19%
P-glycoprotein inhibitior - 0.8815 88.15%
P-glycoprotein substrate - 0.9402 94.02%
CYP3A4 substrate - 0.5924 59.24%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.7933 79.33%
CYP3A4 inhibition - 0.7998 79.98%
CYP2C9 inhibition - 0.7361 73.61%
CYP2C19 inhibition + 0.6464 64.64%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition + 0.9416 94.16%
CYP2C8 inhibition - 0.5787 57.87%
CYP inhibitory promiscuity + 0.7411 74.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8986 89.86%
Carcinogenicity (trinary) Warning 0.5959 59.59%
Eye corrosion - 0.6600 66.00%
Eye irritation + 0.8333 83.33%
Skin irritation + 0.5130 51.30%
Skin corrosion - 0.9725 97.25%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5548 55.48%
Micronuclear + 0.7774 77.74%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.5434 54.34%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5638 56.38%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.6085 60.85%
Thyroid receptor binding - 0.6336 63.36%
Glucocorticoid receptor binding - 0.6933 69.33%
Aromatase binding + 0.7566 75.66%
PPAR gamma - 0.6265 62.65%
Honey bee toxicity - 0.8590 85.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8940 89.40%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.42% 96.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.65% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.10% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.85% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.20% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.06% 99.17%

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.
Zanthoxylum wutaiense

Cross-Links

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PubChem 74376492
LOTUS LTS0115359
wikiData Q104977461