Chaetone E

Details

• Internal ID: 28e5fd68-58ec-40e4-83db-68bbd1adc19c
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 10-hydroxy-8-(hydroxymethyl)-1,4-dimethoxy-6H-benzo[c][1]benzoxepin-11-one
• InChI: InChI=1S/C17H16O6/c1-21-12-3-4-13(22-2)17-15(12)16(20)14-10(8-23-17)5-9(7-18)6-11(14)19/h3-6,18-19H,7-8H2,1-2H3
• InChI Key: DOKRMVDLGJSCQD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL5191673

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9498	94.98%
Caco-2	+	0.8846	88.46%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6941	69.41%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.9369	93.69%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6480	64.80%
P-glycoprotein inhibitior	-	0.7706	77.06%
P-glycoprotein substrate	-	0.7794	77.94%
CYP3A4 substrate	+	0.5352	53.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7941	79.41%
CYP3A4 inhibition	-	0.6512	65.12%
CYP2C9 inhibition	-	0.5473	54.73%
CYP2C19 inhibition	+	0.6318	63.18%
CYP2D6 inhibition	-	0.7926	79.26%
CYP1A2 inhibition	+	0.5265	52.65%
CYP2C8 inhibition	-	0.7106	71.06%
CYP inhibitory promiscuity	+	0.6136	61.36%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6926	69.26%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.6052	60.52%
Skin irritation	-	0.7957	79.57%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	+	0.6446	64.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4140	41.40%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.8394	83.94%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4806	48.06%
Acute Oral Toxicity (c)	III	0.4667	46.67%
Estrogen receptor binding	+	0.8298	82.98%
Androgen receptor binding	+	0.6849	68.49%
Thyroid receptor binding	-	0.5430	54.30%
Glucocorticoid receptor binding	+	0.7583	75.83%
Aromatase binding	+	0.7309	73.09%
PPAR gamma	+	0.7138	71.38%
Honey bee toxicity	-	0.8751	87.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	+	0.8553	85.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.69%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.89%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.98%	93.99%
CHEMBL4208	P20618	Proteasome component C5	91.30%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.31%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.53%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.39%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.02%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	84.20%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.58%	96.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.44%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584131
• LOTUS: LTS0178087
• wikiData: Q77280020