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Azacridone A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 535ef9a6-ae97-4835-b0a7-9e164aaa5a6b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines
IUPAC Name 6-hydroxy-3,3,12-trimethylchromeno[5,6-b][1,7]naphthyridin-7-one
SMILES (Canonical) CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CN=C4)C)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CN=C4)C)O)C
InChI InChI=1S/C18H16N2O3/c1-18(2)6-4-11-14(23-18)8-13(21)15-16(11)20(3)12-9-19-7-5-10(12)17(15)22/h4-9,21H,1-3H3
InChI Key GSYTWFSUSXURDO-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H16N2O3
Molecular Weight 308.30 g/mol
Exact Mass 308.11609238 g/mol
Topological Polar Surface Area (TPSA) 62.70 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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6-hydroxy-3,3,12-trimethylchromeno[5,6-b][1,7]naphthyridin-7-one
150050-14-9
CHEBI:174947
DTXSID801125526
11-hydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5,7-diazatetraphen-10-one
3,12-Dihydro-6-hydroxy-3,3,12-trimethyl-7H-[1]benzopyrano[5,6-b][1,7]naphthyridin-7-one

2D Structure

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2D Structure of Azacridone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9711 97.11%
Caco-2 + 0.8780 87.80%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7210 72.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9348 93.48%
OATP1B3 inhibitior + 0.9548 95.48%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6968 69.68%
P-glycoprotein inhibitior - 0.6263 62.63%
P-glycoprotein substrate - 0.5950 59.50%
CYP3A4 substrate + 0.5723 57.23%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.6186 61.86%
CYP2C9 inhibition - 0.8388 83.88%
CYP2C19 inhibition - 0.5742 57.42%
CYP2D6 inhibition - 0.8080 80.80%
CYP1A2 inhibition + 0.7990 79.90%
CYP2C8 inhibition + 0.5752 57.52%
CYP inhibitory promiscuity - 0.6100 61.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.5789 57.89%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.6164 61.64%
Skin irritation - 0.8115 81.15%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3945 39.45%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5545 55.45%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) III 0.6913 69.13%
Estrogen receptor binding + 0.8507 85.07%
Androgen receptor binding + 0.5483 54.83%
Thyroid receptor binding + 0.9074 90.74%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.7574 75.74%
PPAR gamma + 0.7271 72.71%
Honey bee toxicity - 0.9167 91.67%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.6936 69.36%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.39% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.41% 93.10%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.98% 89.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 94.03% 93.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 93.62% 93.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.93% 85.30%
CHEMBL1951 P21397 Monoamine oxidase A 92.47% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.56% 93.99%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.11% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.81% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 89.01% 91.38%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.04% 80.96%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.58% 93.40%
CHEMBL255 P29275 Adenosine A2b receptor 87.32% 98.59%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.24% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.02% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.90% 95.56%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.34% 94.42%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 83.86% 99.09%
CHEMBL3401 O75469 Pregnane X receptor 81.90% 94.73%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.58% 96.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.27% 90.71%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.14% 85.00%

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.
Citrus × aurantium

Cross-Links

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PubChem 10357912
LOTUS LTS0250530
wikiData Q105018294