Wentiquinone B

Details

• Internal ID: cee1ba27-41c8-452f-8514-6d585238e1b7
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 1-hydroxy-8,10-dimethoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC(=O)C3=C(C2=O)C(=CC(=C3)OC)OC)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC(=O)C3=C(C2=O)C(=CC(=C3)OC)OC)O
• InChI: InChI=1S/C17H14O6/c1-8-4-11(18)15-13(5-8)23-17(20)10-6-9(21-2)7-12(22-3)14(10)16(15)19/h4-7,18H,1-3H3
• InChI Key: WDBFAIPOYWBXPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9789	97.89%
Caco-2	+	0.8360	83.60%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6154	61.54%
OATP2B1 inhibitior	-	0.5803	58.03%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.8603	86.03%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7275	72.75%
P-glycoprotein inhibitior	-	0.4425	44.25%
P-glycoprotein substrate	-	0.8481	84.81%
CYP3A4 substrate	+	0.5227	52.27%
CYP2C9 substrate	-	0.5374	53.74%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.7902	79.02%
CYP2C9 inhibition	-	0.9577	95.77%
CYP2C19 inhibition	-	0.9643	96.43%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.6070	60.70%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.8932	89.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8667	86.67%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9675	96.75%
Eye irritation	+	0.8198	81.98%
Skin irritation	-	0.7886	78.86%
Skin corrosion	-	0.9835	98.35%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6597	65.97%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9569	95.69%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6871	68.71%
Acute Oral Toxicity (c)	II	0.7243	72.43%
Estrogen receptor binding	+	0.8229	82.29%
Androgen receptor binding	+	0.7733	77.33%
Thyroid receptor binding	+	0.6024	60.24%
Glucocorticoid receptor binding	+	0.7982	79.82%
Aromatase binding	+	0.8122	81.22%
PPAR gamma	+	0.7946	79.46%
Honey bee toxicity	-	0.8854	88.54%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9559	95.59%

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	97.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.29%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.50%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.48%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.32%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.77%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.21%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.48%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	85.39%	94.73%
CHEMBL2535	P11166	Glucose transporter	85.10%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.44%	98.95%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	81.42%	85.40%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53362472
• LOTUS: LTS0168258
• wikiData: Q77424404