Quinolactacin C

Details

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Internal ID 8e8e27b9-c319-47cc-a64e-d3414888c88d
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 3-butan-2-yl-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione
SMILES (Canonical) CCC(C)C1(C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1)O
SMILES (Isomeric) CCC(C)C1(C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1)O
InChI InChI=1S/C16H18N2O3/c1-4-9(2)16(21)14-12(15(20)17-16)13(19)10-7-5-6-8-11(10)18(14)3/h5-9,21H,4H2,1-3H3,(H,17,20)
InChI Key XWFRPFLIFHQNPA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18N2O3
Molecular Weight 286.33 g/mol
Exact Mass 286.13174244 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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3-Butan-2-yl-3-hydroxy-4-methyl-2H-pyrrolo[3,4-b]quinoline-1,9-dione

2D Structure

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2D Structure of Quinolactacin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9386 93.86%
Caco-2 + 0.8824 88.24%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.7439 74.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9061 90.61%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.6033 60.33%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7648 76.48%
P-glycoprotein inhibitior - 0.9010 90.10%
P-glycoprotein substrate - 0.5288 52.88%
CYP3A4 substrate + 0.5581 55.81%
CYP2C9 substrate - 0.5853 58.53%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.8971 89.71%
CYP2C9 inhibition - 0.7068 70.68%
CYP2C19 inhibition - 0.7650 76.50%
CYP2D6 inhibition - 0.8223 82.23%
CYP1A2 inhibition - 0.6214 62.14%
CYP2C8 inhibition - 0.9146 91.46%
CYP inhibitory promiscuity - 0.7948 79.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5972 59.72%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9696 96.96%
Skin irritation - 0.8400 84.00%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4903 49.03%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7664 76.64%
Acute Oral Toxicity (c) III 0.5711 57.11%
Estrogen receptor binding + 0.6259 62.59%
Androgen receptor binding + 0.5892 58.92%
Thyroid receptor binding - 0.5249 52.49%
Glucocorticoid receptor binding - 0.5298 52.98%
Aromatase binding + 0.6642 66.42%
PPAR gamma + 0.5909 59.09%
Honey bee toxicity - 0.9499 94.99%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6862 68.62%

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 98.99% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.50% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.86% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.96% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 91.94% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.69% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.44% 94.45%
CHEMBL202 P00374 Dihydrofolate reductase 86.30% 89.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.13% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.47% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.50% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.17% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.85% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.27% 96.67%

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 10401736
LOTUS LTS0025093
wikiData Q77279940