Arthone D

Details

• Internal ID: 2dcd46f1-fcd5-451a-8fa6-2c98a2ac545e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: 11-hydroxy-10-[hydroxy(methoxy)methylidene]-8-methyloxepino[4,5-b]chromene-1,2-dione
• InChI: InChI=1S/C16H12O7/c1-7-5-8(15(19)21-2)11-10(6-7)23-9-3-4-22-16(20)14(18)12(9)13(11)17/h3-6,17,19H,1-2H3
• InChI Key: SGPODDXDUMJRES-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 11-hydroxy-10-[hydroxy(methoxy)methylidene]-8-methyloxepino[4,5-b]chromene-1,2-dione
• 11-hydroxy-10-(hydroxy(methoxy)methylidene)-8-methyloxepino(4,5-b)chromene-1,2-dione
• RefChem:114274
• CHEBI:216642

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9628	96.28%
Caco-2	-	0.5692	56.92%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7267	72.67%
OATP2B1 inhibitior	-	0.7085	70.85%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6137	61.37%
P-glycoprotein inhibitior	-	0.6768	67.68%
P-glycoprotein substrate	-	0.8567	85.67%
CYP3A4 substrate	+	0.5146	51.46%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.8734	87.34%
CYP3A4 inhibition	-	0.6122	61.22%
CYP2C9 inhibition	-	0.5570	55.70%
CYP2C19 inhibition	+	0.6274	62.74%
CYP2D6 inhibition	-	0.8099	80.99%
CYP1A2 inhibition	-	0.7992	79.92%
CYP2C8 inhibition	+	0.4629	46.29%
CYP inhibitory promiscuity	+	0.5160	51.60%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5431	54.31%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.4915	49.15%
Skin irritation	-	0.6854	68.54%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7546	75.46%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5060	50.60%
skin sensitisation	-	0.8146	81.46%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5457	54.57%
Acute Oral Toxicity (c)	II	0.4006	40.06%
Estrogen receptor binding	+	0.7376	73.76%
Androgen receptor binding	+	0.6690	66.90%
Thyroid receptor binding	-	0.5907	59.07%
Glucocorticoid receptor binding	+	0.7815	78.15%
Aromatase binding	-	0.5393	53.93%
PPAR gamma	+	0.7707	77.07%
Honey bee toxicity	-	0.8315	83.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9862	98.62%

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	98.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.92%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.34%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	90.30%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.20%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.98%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.54%	85.14%
CHEMBL4208	P20618	Proteasome component C5	87.20%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.73%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.27%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684179
• LOTUS: LTS0008780
• wikiData: Q105252489