Auxarconjugatin B

Details

• Internal ID: 85d4e1cf-30f8-4454-b041-ddea7ab53021
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C18H16ClNO3/c1-22-15-12-14(23-18(21)13-15)8-6-4-2-3-5-7-9-17-16(19)10-11-20-17/h2-13,20H,1H3/b4-2+,5-3+,8-6+,9-7+
• InChI Key: ORHPDAGHBWRDQP-VTXBTNDESA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆ClNO₃
• Molecular Weight: 329.80 g/mol
• Exact Mass: 329.0818711 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• 6-[(1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl]-4-methoxypyran-2-one
• 6-((1E,3E,5E,7E)-8-(3-chloro-1H-pyrrol-2-yl)octa-1,3,5,7-tetraenyl)-4-methoxypyran-2-one
• RefChem:115714
• 250125-90-7
• CHEMBL1271839
• CHEBI:207646
• BS-1086

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5418	54.18%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5115	51.15%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9706	97.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9314	93.14%
P-glycoprotein inhibitior	+	0.6271	62.71%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	+	0.5504	55.04%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8592	85.92%
CYP3A4 inhibition	-	0.6303	63.03%
CYP2C9 inhibition	-	0.6705	67.05%
CYP2C19 inhibition	+	0.7583	75.83%
CYP2D6 inhibition	-	0.8785	87.85%
CYP1A2 inhibition	+	0.8724	87.24%
CYP2C8 inhibition	-	0.6181	61.81%
CYP inhibitory promiscuity	+	0.7984	79.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7581	75.81%
Carcinogenicity (trinary)	Danger	0.5559	55.59%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.7645	76.45%
Skin irritation	-	0.8004	80.04%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8351	83.51%
Micronuclear	+	0.6907	69.07%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6058	60.58%
Acute Oral Toxicity (c)	III	0.5206	52.06%
Estrogen receptor binding	+	0.9490	94.90%
Androgen receptor binding	+	0.6950	69.50%
Thyroid receptor binding	+	0.6898	68.98%
Glucocorticoid receptor binding	+	0.7660	76.60%
Aromatase binding	+	0.9051	90.51%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7047	70.47%
Fish aquatic toxicity	+	0.8898	88.98%

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	97.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.79%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.12%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.36%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.69%	90.00%
CHEMBL2581	P07339	Cathepsin D	84.87%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.64%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.01%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	82.20%	97.78%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.80%	90.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.77%	96.77%
CHEMBL1907	P15144	Aminopeptidase N	80.31%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50908583
• LOTUS: LTS0241794
• wikiData: Q77516529