Questiomycin C

Details

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Internal ID 67aad76e-f1cc-4850-8f71-1eea477070d1
Taxonomy Organoheterocyclic compounds > Benzoxazines > Phenoxazines
IUPAC Name 2-amino-1-methylsulfinylphenoxazin-3-one
SMILES (Canonical) CS(=O)C1=C(C(=O)C=C2C1=NC3=CC=CC=C3O2)N
SMILES (Isomeric) CS(=O)C1=C(C(=O)C=C2C1=NC3=CC=CC=C3O2)N
InChI InChI=1S/C13H10N2O3S/c1-19(17)13-11(14)8(16)6-10-12(13)15-7-4-2-3-5-9(7)18-10/h2-6H,14H2,1H3
InChI Key YEUMNUBZTDXHHD-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C13H10N2O3S
Molecular Weight 274.30 g/mol
Exact Mass 274.04121336 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Questiomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6822 68.22%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.5919 59.19%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.9270 92.70%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5667 56.67%
P-glycoprotein inhibitior - 0.7313 73.13%
P-glycoprotein substrate - 0.7718 77.18%
CYP3A4 substrate - 0.5249 52.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8250 82.50%
CYP3A4 inhibition + 0.7285 72.85%
CYP2C9 inhibition - 0.5637 56.37%
CYP2C19 inhibition - 0.5668 56.68%
CYP2D6 inhibition - 0.8793 87.93%
CYP1A2 inhibition + 0.6947 69.47%
CYP2C8 inhibition + 0.5347 53.47%
CYP inhibitory promiscuity + 0.5572 55.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6713 67.13%
Carcinogenicity (trinary) Non-required 0.5056 50.56%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4402 44.02%
Micronuclear + 0.9400 94.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8777 87.77%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6637 66.37%
Acute Oral Toxicity (c) III 0.6109 61.09%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.8053 80.53%
Thyroid receptor binding - 0.5869 58.69%
Glucocorticoid receptor binding + 0.8711 87.11%
Aromatase binding + 0.8238 82.38%
PPAR gamma + 0.5966 59.66%
Honey bee toxicity - 0.9102 91.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.4936 49.36%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.43% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.83% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 90.11% 83.82%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.26% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.48% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.27% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.56% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.78% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.46% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 81.95% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.07% 95.71%

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 146682678
LOTUS LTS0236453
wikiData Q105347414