Ventiloquinone B

Details

• Internal ID: d51df72e-098c-4267-90bd-b2b9fe090d13
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: (6R,8S)-4,11-dimethoxy-6,8-dimethyl-8,9-dihydro-6H-[1,3]benzodioxolo[6,5-g]isochromene-5,10-dione
• InChI: InChI=1S/C18H18O7/c1-7-5-9-10(8(2)25-7)14(20)12-11(13(9)19)15(21-3)17-18(16(12)22-4)24-6-23-17/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
• InChI Key: FRYKBCAHLYVUDQ-JGVFFNPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₇
• Molecular Weight: 346.30 g/mol
• Exact Mass: 346.10525291 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL2269915

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7755	77.55%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7403	74.03%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9415	94.15%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6223	62.23%
P-glycoprotein inhibitior	-	0.5552	55.52%
P-glycoprotein substrate	-	0.9274	92.74%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8189	81.89%
CYP3A4 inhibition	+	0.8442	84.42%
CYP2C9 inhibition	+	0.5891	58.91%
CYP2C19 inhibition	+	0.7198	71.98%
CYP2D6 inhibition	-	0.6960	69.60%
CYP1A2 inhibition	+	0.5051	50.51%
CYP2C8 inhibition	-	0.9507	95.07%
CYP inhibitory promiscuity	+	0.7883	78.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4646	46.46%
Eye corrosion	-	0.9794	97.94%
Eye irritation	+	0.6091	60.91%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6074	60.74%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6381	63.81%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7201	72.01%
Acute Oral Toxicity (c)	III	0.3219	32.19%
Estrogen receptor binding	+	0.7894	78.94%
Androgen receptor binding	-	0.5512	55.12%
Thyroid receptor binding	+	0.5302	53.02%
Glucocorticoid receptor binding	+	0.7891	78.91%
Aromatase binding	-	0.6465	64.65%
PPAR gamma	+	0.6848	68.48%
Honey bee toxicity	-	0.7621	76.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9605	96.05%

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	94.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.18%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.51%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.00%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.22%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.33%	94.73%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.41%	82.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.11%	96.09%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	81.04%	96.86%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.82%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15108779
• LOTUS: LTS0182701
• wikiData: Q105000499