Quinolactacide

Details

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Internal ID e0692ffb-fabe-4b62-8812-b7cf80911221
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
IUPAC Name 9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7,11,13-hexaene-2,16-dione
SMILES (Canonical) C1=CC=C2C(=C1)C(=O)C3=C(N2)C4=CC=CN4C3=O
SMILES (Isomeric) C1=CC=C2C(=C1)C(=O)C3=C(N2)C4=CC=CN4C3=O
InChI InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)
InChI Key QFTHRUCJNWMSRD-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C14H8N2O2
Molecular Weight 236.22 g/mol
Exact Mass 236.058577502 g/mol
Topological Polar Surface Area (TPSA) 51.10 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.00
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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856216-29-0
CHEMBL2269361
DTXSID60467291

2D Structure

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2D Structure of Quinolactacide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.7108 71.08%
Blood Brain Barrier + 0.9629 96.29%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7947 79.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9218 92.18%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8633 86.33%
BSEP inhibitior - 0.7183 71.83%
P-glycoprotein inhibitior - 0.9416 94.16%
P-glycoprotein substrate - 0.9378 93.78%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.7319 73.19%
CYP2C9 inhibition - 0.8623 86.23%
CYP2C19 inhibition - 0.8025 80.25%
CYP2D6 inhibition - 0.7115 71.15%
CYP1A2 inhibition + 0.8339 83.39%
CYP2C8 inhibition - 0.8248 82.48%
CYP inhibitory promiscuity - 0.7349 73.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5123 51.23%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.8114 81.14%
Skin irritation - 0.8837 88.37%
Skin corrosion - 0.9722 97.22%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8457 84.57%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.7303 73.03%
skin sensitisation - 0.9429 94.29%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.5443 54.43%
Acute Oral Toxicity (c) III 0.4904 49.04%
Estrogen receptor binding + 0.6326 63.26%
Androgen receptor binding + 0.6583 65.83%
Thyroid receptor binding + 0.5831 58.31%
Glucocorticoid receptor binding + 0.9068 90.68%
Aromatase binding + 0.7508 75.08%
PPAR gamma + 0.6864 68.64%
Honey bee toxicity - 0.9109 91.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.6503 65.03%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.27% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.50% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.28% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.21% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.09% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.51% 99.23%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 85.93% 81.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.94% 94.62%
CHEMBL1781 P11387 DNA topoisomerase I 84.85% 97.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.78% 88.56%
CHEMBL2535 P11166 Glucose transporter 83.61% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.15% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.79% 94.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.39% 94.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.37% 91.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.36% 96.67%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.29% 85.94%

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.
There are no matching plants.

Cross-Links

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PubChem 11481760
LOTUS LTS0137438
wikiData Q77573686