Auxarconjugatin D

Details

• Internal ID: 1e9a114b-6c20-454c-ba8f-0e1c3db77a10
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-6-[(1E,3E,5E,7E)-8-(1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]pyran-2-one
• InChI: InChI=1S/C18H17NO3/c1-21-17-13-16(22-18(20)14-17)11-7-5-3-2-4-6-9-15-10-8-12-19-15/h2-14,19H,1H3/b4-2+,5-3+,9-6+,11-7+
• InChI Key: COOOMWLRKFALQX-LFDHPOPKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₃
• Molecular Weight: 295.30 g/mol
• Exact Mass: 295.12084340 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.5995	59.95%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6819	68.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9082	90.82%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8007	80.07%
P-glycoprotein inhibitior	+	0.6327	63.27%
P-glycoprotein substrate	-	0.9185	91.85%
CYP3A4 substrate	-	0.5193	51.93%
CYP2C9 substrate	-	0.8015	80.15%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.6717	67.17%
CYP2C9 inhibition	-	0.8080	80.80%
CYP2C19 inhibition	+	0.5782	57.82%
CYP2D6 inhibition	-	0.7363	73.63%
CYP1A2 inhibition	+	0.8633	86.33%
CYP2C8 inhibition	-	0.6347	63.47%
CYP inhibitory promiscuity	+	0.6344	63.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8968	89.68%
Carcinogenicity (trinary)	Non-required	0.4264	42.64%
Eye corrosion	-	0.9464	94.64%
Eye irritation	+	0.6323	63.23%
Skin irritation	-	0.7010	70.10%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6551	65.51%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8615	86.15%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5603	56.03%
Acute Oral Toxicity (c)	III	0.5879	58.79%
Estrogen receptor binding	+	0.9047	90.47%
Androgen receptor binding	+	0.6764	67.64%
Thyroid receptor binding	+	0.5682	56.82%
Glucocorticoid receptor binding	+	0.6034	60.34%
Aromatase binding	+	0.8808	88.08%
PPAR gamma	+	0.7196	71.96%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

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	97.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.40%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.49%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.22%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.44%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.55%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.43%	93.99%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	82.33%	81.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.05%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.45%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.50%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25199497
• LOTUS: LTS0184502
• wikiData: Q104967185