Ventiloquinone A

Details

• Internal ID: 51c0177c-f293-43f9-a22d-d0b4fb288271
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: (6R,8S)-11-hydroxy-4-methoxy-6,8-dimethyl-8,9-dihydro-6H-[1,3]benzodioxolo[5,6-g]isochromene-5,10-dione
• InChI: InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1
• InChI Key: QKLVHWJTSFVTRV-NKWVEPMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2269918

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	+	0.6764	67.64%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7738	77.38%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5437	54.37%
P-glycoprotein inhibitior	-	0.6522	65.22%
P-glycoprotein substrate	-	0.8841	88.41%
CYP3A4 substrate	+	0.5324	53.24%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	+	0.6827	68.27%
CYP2C9 inhibition	+	0.5957	59.57%
CYP2C19 inhibition	+	0.5967	59.67%
CYP2D6 inhibition	-	0.7111	71.11%
CYP1A2 inhibition	-	0.5710	57.10%
CYP2C8 inhibition	-	0.8843	88.43%
CYP inhibitory promiscuity	+	0.6137	61.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4496	44.96%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.6350	63.50%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7083	70.83%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7263	72.63%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5058	50.58%
Acute Oral Toxicity (c)	I	0.4776	47.76%
Estrogen receptor binding	+	0.7564	75.64%
Androgen receptor binding	-	0.5761	57.61%
Thyroid receptor binding	-	0.5086	50.86%
Glucocorticoid receptor binding	+	0.8424	84.24%
Aromatase binding	-	0.5387	53.87%
PPAR gamma	+	0.6712	67.12%
Honey bee toxicity	-	0.8334	83.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9469	94.69%

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	98.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.02%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.96%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.35%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.98%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.97%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.08%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76323252
• LOTUS: LTS0176177
• wikiData: Q105223193