4-Methoxy-8-(3-methylbut-2-enoxy)furo[2,3-b]quinoline

Details

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Internal ID d881e58b-3344-4b62-b1f2-c2f909528b52
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
IUPAC Name 4-methoxy-8-(3-methylbut-2-enoxy)furo[2,3-b]quinoline
SMILES (Canonical) CC(=CCOC1=CC=CC2=C1N=C3C(=C2OC)C=CO3)C
SMILES (Isomeric) CC(=CCOC1=CC=CC2=C1N=C3C(=C2OC)C=CO3)C
InChI InChI=1S/C17H17NO3/c1-11(2)7-9-20-14-6-4-5-12-15(14)18-17-13(8-10-21-17)16(12)19-3/h4-8,10H,9H2,1-3H3
InChI Key XWDZOEGDECEXSR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H17NO3
Molecular Weight 283.32 g/mol
Exact Mass 283.12084340 g/mol
Topological Polar Surface Area (TPSA) 44.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 4
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 4-Methoxy-8-(3-methylbut-2-enoxy)furo[2,3-b]quinoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.6011 60.11%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6590 65.90%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.9479 94.79%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7706 77.06%
P-glycoprotein inhibitior - 0.5759 57.59%
P-glycoprotein substrate - 0.7805 78.05%
CYP3A4 substrate + 0.5447 54.47%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate - 0.6999 69.99%
CYP3A4 inhibition + 0.6577 65.77%
CYP2C9 inhibition - 0.6190 61.90%
CYP2C19 inhibition + 0.5411 54.11%
CYP2D6 inhibition - 0.8630 86.30%
CYP1A2 inhibition + 0.9158 91.58%
CYP2C8 inhibition + 0.6010 60.10%
CYP inhibitory promiscuity + 0.7937 79.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6047 60.47%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.5000 50.00%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7693 76.93%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.7833 78.33%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5589 55.89%
Acute Oral Toxicity (c) III 0.6795 67.95%
Estrogen receptor binding + 0.8700 87.00%
Androgen receptor binding + 0.6911 69.11%
Thyroid receptor binding + 0.8389 83.89%
Glucocorticoid receptor binding + 0.8810 88.10%
Aromatase binding + 0.8103 81.03%
PPAR gamma + 0.6080 60.80%
Honey bee toxicity - 0.8909 89.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.7358 73.58%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.69% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.52% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.91% 96.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 92.80% 94.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.34% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.77% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.48% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.10% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.39% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.23% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.69% 89.44%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.36% 85.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.45% 95.83%
CHEMBL2535 P11166 Glucose transporter 80.17% 98.75%

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.
Haplophyllum acutifolium

Cross-Links

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PubChem 85844455
LOTUS LTS0144210
wikiData Q105343338