Quinomeran

Details

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Internal ID 80eb1726-cc1d-4dba-b534-edc6761d2657
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives
IUPAC Name methyl 2-hydroxy-4-oxo-4-quinolin-2-ylbutanoate
SMILES (Canonical) COC(=O)C(CC(=O)C1=NC2=CC=CC=C2C=C1)O
SMILES (Isomeric) COC(=O)C(CC(=O)C1=NC2=CC=CC=C2C=C1)O
InChI InChI=1S/C14H13NO4/c1-19-14(18)13(17)8-12(16)11-7-6-9-4-2-3-5-10(9)15-11/h2-7,13,17H,8H2,1H3
InChI Key MYRZJFYSONGCRT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H13NO4
Molecular Weight 259.26 g/mol
Exact Mass 259.08445790 g/mol
Topological Polar Surface Area (TPSA) 76.50 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.34
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomeran

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9481 94.81%
Caco-2 + 0.8092 80.92%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6357 63.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9323 93.23%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7019 70.19%
P-glycoprotein inhibitior - 0.9512 95.12%
P-glycoprotein substrate - 0.9067 90.67%
CYP3A4 substrate + 0.5166 51.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8037 80.37%
CYP3A4 inhibition - 0.8096 80.96%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.8944 89.44%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition - 0.6612 66.12%
CYP2C8 inhibition - 0.6395 63.95%
CYP inhibitory promiscuity - 0.8290 82.90%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6770 67.70%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.6953 69.53%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4905 49.05%
Micronuclear + 0.5859 58.59%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5667 56.67%
Acute Oral Toxicity (c) III 0.7174 71.74%
Estrogen receptor binding + 0.7403 74.03%
Androgen receptor binding + 0.5924 59.24%
Thyroid receptor binding - 0.7163 71.63%
Glucocorticoid receptor binding + 0.5521 55.21%
Aromatase binding + 0.5406 54.06%
PPAR gamma + 0.6287 62.87%
Honey bee toxicity - 0.9012 90.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.8577 85.77%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.70% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.68% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.39% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.13% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.09% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.13% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.30% 96.67%
CHEMBL2535 P11166 Glucose transporter 80.82% 98.75%

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 132546248
LOTUS LTS0240666
wikiData Q75066882