Pterulone

Details

• Internal ID: aa26f9c1-51f9-4711-baac-2ab3ce583104
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 1-[(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone
• InChI: InChI=1S/C13H11ClO2/c1-9(15)11-4-5-13-12(6-11)3-2-10(7-14)8-16-13/h2-7H,8H2,1H3/b10-7+
• InChI Key: QEWSARCWWQPUSM-JXMROGBWSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁ClO₂
• Molecular Weight: 234.68 g/mol
• Exact Mass: 234.0447573 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 369376-61-4
• DTXSID00741087
• 1-((3E)-3-(chloromethylidene)-1-benzoxepin-7-yl)ethanone
• 1-[(3E)-3-(chloromethylidene)-1-benzoxepin-7-yl]ethanone
• RefChem:930237
• 1-((3Z)-3-(chloromethylidene)-1-benzoxepin-7-yl)ethanone
• DTXCID00691831
• A69767WW45
• CHEBI:227201

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8493	84.93%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6237	62.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6843	68.43%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.8124	81.24%
CYP3A4 substrate	-	0.5154	51.54%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.7826	78.26%
CYP3A4 inhibition	-	0.8172	81.72%
CYP2C9 inhibition	-	0.5300	53.00%
CYP2C19 inhibition	+	0.7141	71.41%
CYP2D6 inhibition	-	0.8586	85.86%
CYP1A2 inhibition	+	0.8940	89.40%
CYP2C8 inhibition	-	0.7050	70.50%
CYP inhibitory promiscuity	+	0.7181	71.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6369	63.69%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.6279	62.79%
Eye irritation	+	0.9198	91.98%
Skin irritation	+	0.5930	59.30%
Skin corrosion	-	0.6599	65.99%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7040	70.40%
Micronuclear	-	0.5177	51.77%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7335	73.35%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6414	64.14%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.6344	63.44%
Estrogen receptor binding	+	0.8946	89.46%
Androgen receptor binding	+	0.6483	64.83%
Thyroid receptor binding	-	0.6422	64.22%
Glucocorticoid receptor binding	+	0.6941	69.41%
Aromatase binding	+	0.7858	78.58%
PPAR gamma	+	0.5699	56.99%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5148	51.48%
Fish aquatic toxicity	+	0.9398	93.98%

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	90.39%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.48%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.10%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.94%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.79%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.23%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.11%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.11%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11776225
• LOTUS: LTS0041102
• wikiData: Q105219418