Wentiquinone A

Details

• Internal ID: 0c816cf7-6ae5-4f32-8f30-2a5bf6353115
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 1,10-dihydroxy-8-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O
• InChI: InChI=1S/C16H12O6/c1-7-3-10(17)14-12(4-7)22-16(20)9-5-8(21-2)6-11(18)13(9)15(14)19/h3-6,17-18H,1-2H3
• InChI Key: YVFJBYLLLWUXQF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9686	96.86%
Caco-2	+	0.7694	76.94%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6850	68.50%
OATP2B1 inhibitior	-	0.7037	70.37%
OATP1B1 inhibitior	+	0.9306	93.06%
OATP1B3 inhibitior	+	0.8822	88.22%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8607	86.07%
P-glycoprotein inhibitior	-	0.5755	57.55%
P-glycoprotein substrate	-	0.8934	89.34%
CYP3A4 substrate	+	0.5056	50.56%
CYP2C9 substrate	-	0.5374	53.74%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.8083	80.83%
CYP2C9 inhibition	-	0.8000	80.00%
CYP2C19 inhibition	-	0.9071	90.71%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.7156	71.56%
CYP2C8 inhibition	-	0.7252	72.52%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8467	84.67%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9696	96.96%
Eye irritation	+	0.8970	89.70%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9748	97.48%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6871	68.71%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9571	95.71%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6326	63.26%
Acute Oral Toxicity (c)	II	0.5828	58.28%
Estrogen receptor binding	+	0.7594	75.94%
Androgen receptor binding	+	0.8161	81.61%
Thyroid receptor binding	-	0.5329	53.29%
Glucocorticoid receptor binding	+	0.9346	93.46%
Aromatase binding	+	0.7844	78.44%
PPAR gamma	+	0.7934	79.34%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9551	95.51%

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	97.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.67%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.33%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.51%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.34%	93.65%
CHEMBL1951	P21397	Monoamine oxidase A	89.95%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.81%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.67%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.90%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.46%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL4208	P20618	Proteasome component C5	85.09%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.58%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.52%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587427
• LOTUS: LTS0052157
• wikiData: Q77565782