4,6,7,8-Tetramethoxyfuro[2,3-b]quinoline

Details

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Internal ID 3bf3a406-5450-4c0f-a45d-6a4c9cc8104f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
IUPAC Name 4,6,7,8-tetramethoxyfuro[2,3-b]quinoline
SMILES (Canonical) COC1=C(C(=C2C(=C1)C(=C3C=COC3=N2)OC)OC)OC
SMILES (Isomeric) COC1=C(C(=C2C(=C1)C(=C3C=COC3=N2)OC)OC)OC
InChI InChI=1S/C15H15NO5/c1-17-10-7-9-11(14(20-4)13(10)19-3)16-15-8(5-6-21-15)12(9)18-2/h5-7H,1-4H3
InChI Key ZSRQUMWAFBMXIU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H15NO5
Molecular Weight 289.28 g/mol
Exact Mass 289.09502258 g/mol
Topological Polar Surface Area (TPSA) 63.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 6
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 4,6,7,8-Tetramethoxyfuro[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 + 0.9810 98.10%
Caco-2 + 0.7833 78.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.5489 54.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9635 96.35%
OATP1B3 inhibitior + 0.9653 96.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5921 59.21%
P-glycoprotein inhibitior - 0.8320 83.20%
P-glycoprotein substrate - 0.8947 89.47%
CYP3A4 substrate - 0.5622 56.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3562 35.62%
CYP3A4 inhibition + 0.5272 52.72%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.8664 86.64%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.6399 63.99%
CYP inhibitory promiscuity + 0.7298 72.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4832 48.32%
Eye corrosion - 0.9906 99.06%
Eye irritation + 0.6433 64.33%
Skin irritation - 0.8396 83.96%
Skin corrosion - 0.9690 96.90%
Ames mutagenesis + 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7472 74.72%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6111 61.11%
Acute Oral Toxicity (c) III 0.5276 52.76%
Estrogen receptor binding + 0.6469 64.69%
Androgen receptor binding + 0.5896 58.96%
Thyroid receptor binding + 0.7743 77.43%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.8230 82.30%
PPAR gamma + 0.5243 52.43%
Honey bee toxicity - 0.8738 87.38%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity - 0.6478 64.78%

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
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.59% 94.00%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 93.64% 94.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.95% 96.00%
CHEMBL5747 Q92793 CREB-binding protein 90.03% 95.12%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.97% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.90% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.88% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.27% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.05% 89.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.30% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.90% 83.82%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.29% 96.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.43% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 81.43% 94.73%
CHEMBL2535 P11166 Glucose transporter 80.14% 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.
Melicope reticulata
Vepris suaveolens

Cross-Links

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PubChem 13970975
LOTUS LTS0234197
wikiData Q105382662