Quinolactacin A

Details

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Internal ID 6bfcb1c5-c8ae-4285-8c8d-1b34f6c466fc
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione
SMILES (Canonical) CCC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1
SMILES (Isomeric) CCC(C)C1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1
InChI InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)
InChI Key FLHQAMWKNPOTDV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C16H18N2O2
Molecular Weight 270.33 g/mol
Exact Mass 270.136827821 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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386211-68-3
3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione
Compound NP-013694
MEGxm0_000522
ACon0_000640
ACon1_000654
AKOS040738941
BRD-A40792861-001-01-7
NCGC00169490-02!3-butan-2-yl-4-methyl-2,3-dihydropyrrolo[3,4-b]quinoline-1,9-dione

2D Structure

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2D Structure of Quinolactacin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 + 0.9002 90.02%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.7870 78.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.5233 52.33%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7601 76.01%
P-glycoprotein inhibitior - 0.8535 85.35%
P-glycoprotein substrate + 0.5684 56.84%
CYP3A4 substrate + 0.5495 54.95%
CYP2C9 substrate - 0.5572 55.72%
CYP2D6 substrate - 0.8936 89.36%
CYP3A4 inhibition - 0.7822 78.22%
CYP2C9 inhibition - 0.8273 82.73%
CYP2C19 inhibition - 0.8539 85.39%
CYP2D6 inhibition - 0.8697 86.97%
CYP1A2 inhibition + 0.6709 67.09%
CYP2C8 inhibition - 0.8980 89.80%
CYP inhibitory promiscuity - 0.7284 72.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5474 54.74%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9759 97.59%
Skin irritation - 0.8597 85.97%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3850 38.50%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6192 61.92%
skin sensitisation - 0.9198 91.98%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7844 78.44%
Acute Oral Toxicity (c) III 0.4843 48.43%
Estrogen receptor binding + 0.6018 60.18%
Androgen receptor binding + 0.6857 68.57%
Thyroid receptor binding - 0.5347 53.47%
Glucocorticoid receptor binding - 0.5493 54.93%
Aromatase binding + 0.6099 60.99%
PPAR gamma - 0.5753 57.53%
Honey bee toxicity - 0.9128 91.28%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.4289 42.89%

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 98.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.16% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 96.72% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.19% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.84% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.54% 93.99%
CHEMBL202 P00374 Dihydrofolate reductase 90.29% 89.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 84.55% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.04% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.15% 82.69%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.11% 89.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.84% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.79% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.47% 83.10%

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 10221089
LOTUS LTS0255001
wikiData Q77564406