Ventilone B

Details

• Internal ID: 9204fc53-f914-4118-bfe3-a42b792533d0
• Taxonomy: Organoheterocyclic compounds > Naphthofurans > Furanonaphthodioxoles
• IUPAC Name: 10-hydroxy-4-methoxy-8-methyl-[2]benzofuro[6,5-f][1,3]benzodioxole-5,9-dione
• SMILES (Canonical): CC1=C2C(=CO1)C(=O)C3=C(C2=O)C(=C4C(=C3OC)OCO4)O
• SMILES (Isomeric): CC1=C2C(=CO1)C(=O)C3=C(C2=O)C(=C4C(=C3OC)OCO4)O
• InChI: InChI=1S/C15H10O7/c1-5-7-6(3-20-5)10(16)9-8(11(7)17)12(18)14-15(13(9)19-2)22-4-21-14/h3,18H,4H2,1-2H3
• InChI Key: SWAYFTFGBCOVIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₇
• Molecular Weight: 302.23 g/mol
• Exact Mass: 302.04265265 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2269917

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7680	76.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.8729	87.29%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8249	82.49%
P-glycoprotein inhibitior	-	0.7610	76.10%
P-glycoprotein substrate	-	0.9188	91.88%
CYP3A4 substrate	+	0.5257	52.57%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	+	0.7316	73.16%
CYP2C9 inhibition	+	0.9334	93.34%
CYP2C19 inhibition	+	0.7524	75.24%
CYP2D6 inhibition	+	0.6062	60.62%
CYP1A2 inhibition	-	0.5616	56.16%
CYP2C8 inhibition	-	0.7594	75.94%
CYP inhibitory promiscuity	+	0.6681	66.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.4484	44.84%
Eye corrosion	-	0.9821	98.21%
Eye irritation	+	0.7654	76.54%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5519	55.19%
Micronuclear	+	0.7874	78.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7153	71.53%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5199	51.99%
Acute Oral Toxicity (c)	II	0.4363	43.63%
Estrogen receptor binding	+	0.6238	62.38%
Androgen receptor binding	-	0.5543	55.43%
Thyroid receptor binding	-	0.6537	65.37%
Glucocorticoid receptor binding	+	0.8047	80.47%
Aromatase binding	+	0.5360	53.60%
PPAR gamma	+	0.7636	76.36%
Honey bee toxicity	-	0.8511	85.11%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9427	94.27%

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%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.90%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.37%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.62%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.33%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.70%	94.73%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.80%	82.67%
CHEMBL4208	P20618	Proteasome component C5	81.70%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.56%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76326825
• LOTUS: LTS0123570
• wikiData: Q105262574