Azoxymycin C

Details

• Internal ID: b1978583-8874-405c-8d83-9eda9c6ca8a3
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Triarylamines
• IUPAC Name: [4-(4-carboxybuta-1,3-dienyl)phenyl]-[4-(4-carboxybuta-1,3-dienyl)phenyl]imino-oxidoazanium
• InChI: InChI=1S/C22H18N2O5/c25-21(26)7-3-1-5-17-9-13-19(14-10-17)23-24(29)20-15-11-18(12-16-20)6-2-4-8-22(27)28/h1-16H,(H,25,26)(H,27,28)
• InChI Key: DWWFBEHZWMJBJY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈N₂O₅
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.12157168 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5661	56.61%
Caco-2	-	0.7289	72.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7327	73.27%
OATP2B1 inhibitior	-	0.7183	71.83%
OATP1B1 inhibitior	+	0.9028	90.28%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7211	72.11%
P-glycoprotein inhibitior	-	0.5956	59.56%
P-glycoprotein substrate	-	0.9656	96.56%
CYP3A4 substrate	-	0.5821	58.21%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.8935	89.35%
CYP3A4 inhibition	-	0.9193	91.93%
CYP2C9 inhibition	-	0.8532	85.32%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	-	0.6502	65.02%
CYP2C8 inhibition	-	0.7450	74.50%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6299	62.99%
Carcinogenicity (trinary)	Non-required	0.4467	44.67%
Eye corrosion	-	0.9159	91.59%
Eye irritation	-	0.5472	54.72%
Skin irritation	-	0.5680	56.80%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7201	72.01%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.7714	77.14%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6320	63.20%
Nephrotoxicity	-	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.6840	68.40%
Estrogen receptor binding	+	0.7371	73.71%
Androgen receptor binding	+	0.9207	92.07%
Thyroid receptor binding	+	0.6484	64.84%
Glucocorticoid receptor binding	+	0.7957	79.57%
Aromatase binding	+	0.6484	64.84%
PPAR gamma	+	0.6906	69.06%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.30%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.83%	96.00%
CHEMBL2039	P27338	Monoamine oxidase B	85.47%	92.51%
CHEMBL1255126	O15151	Protein Mdm4	84.78%	90.20%
CHEMBL3959	P16083	Quinone reductase 2	82.77%	89.49%
CHEMBL1951	P21397	Monoamine oxidase A	81.87%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.86%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587019
• LOTUS: LTS0052909
• wikiData: Q77519647