Chaetone A

Details

• Internal ID: 6e6d14ba-d085-432a-820c-bc1120119f60
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1,10-dihydroxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3OC2)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC=C3OC2)O
• InChI: InChI=1S/C15H12O4/c1-8-5-9-7-19-12-4-2-3-10(16)14(12)15(18)13(9)11(17)6-8/h2-6,16-17H,7H2,1H3
• InChI Key: MTYXTAOMEHBPNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.53
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9831	98.31%
Caco-2	+	0.8562	85.62%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7459	74.59%
OATP2B1 inhibitior	-	0.7208	72.08%
OATP1B1 inhibitior	+	0.9566	95.66%
OATP1B3 inhibitior	+	0.9698	96.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6301	63.01%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.9293	92.93%
CYP3A4 substrate	-	0.5306	53.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.7307	73.07%
CYP2C9 inhibition	+	0.6642	66.42%
CYP2C19 inhibition	+	0.6423	64.23%
CYP2D6 inhibition	-	0.8537	85.37%
CYP1A2 inhibition	+	0.9018	90.18%
CYP2C8 inhibition	-	0.9334	93.34%
CYP inhibitory promiscuity	+	0.6043	60.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5699	56.99%
Eye corrosion	-	0.9869	98.69%
Eye irritation	+	0.7988	79.88%
Skin irritation	-	0.5983	59.83%
Skin corrosion	-	0.9601	96.01%
Ames mutagenesis	+	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5563	55.63%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6558	65.58%
Acute Oral Toxicity (c)	II	0.3609	36.09%
Estrogen receptor binding	+	0.8166	81.66%
Androgen receptor binding	+	0.8410	84.10%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	+	0.8968	89.68%
Aromatase binding	+	0.5901	59.01%
PPAR gamma	+	0.7754	77.54%
Honey bee toxicity	-	0.9540	95.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9417	94.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.57%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	96.46%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.28%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.36%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.05%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.73%	93.40%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.71%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585893
• LOTUS: LTS0167233
• wikiData: Q77494326