Wentiquinone C

Details

• Internal ID: fd1aab5d-843a-4a73-a67d-23d29a465f78
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 1,10-dihydroxy-3-(hydroxymethyl)-8-methoxybenzo[c][1]benzoxepine-6,11-dione
• InChI: InChI=1S/C16H12O7/c1-22-8-4-9-13(11(19)5-8)15(20)14-10(18)2-7(6-17)3-12(14)23-16(9)21/h2-5,17-19H,6H2,1H3
• InChI Key: UBSXDIYXWMXBRI-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): 113.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9342	93.42%
Caco-2	-	0.6232	62.32%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6873	68.73%
OATP2B1 inhibitior	-	0.5593	55.93%
OATP1B1 inhibitior	+	0.8901	89.01%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8123	81.23%
P-glycoprotein inhibitior	-	0.7384	73.84%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	+	0.5192	51.92%
CYP2C9 substrate	-	0.5630	56.30%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.8018	80.18%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.6925	69.25%
CYP2D6 inhibition	-	0.8896	88.96%
CYP1A2 inhibition	-	0.6814	68.14%
CYP2C8 inhibition	-	0.6173	61.73%
CYP inhibitory promiscuity	-	0.6347	63.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8756	87.56%
Carcinogenicity (trinary)	Non-required	0.5875	58.75%
Eye corrosion	-	0.9710	97.10%
Eye irritation	+	0.7972	79.72%
Skin irritation	-	0.7866	78.66%
Skin corrosion	-	0.9688	96.88%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7376	73.76%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	-	0.9390	93.90%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7323	73.23%
Acute Oral Toxicity (c)	II	0.4012	40.12%
Estrogen receptor binding	+	0.7203	72.03%
Androgen receptor binding	+	0.8017	80.17%
Thyroid receptor binding	-	0.6138	61.38%
Glucocorticoid receptor binding	+	0.9166	91.66%
Aromatase binding	+	0.7579	75.79%
PPAR gamma	+	0.8394	83.94%
Honey bee toxicity	-	0.8444	84.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8990	89.90%

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	98.15%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.65%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.79%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.48%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.44%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.62%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.55%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.39%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.44%	93.65%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.37%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.31%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102218165
• LOTUS: LTS0248514
• wikiData: Q77573966