Monosporascone

Details

• Internal ID: 34b6273f-32ac-4ab0-b7dd-79fe4aad6a44
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
• InChI: InChI=1S/C13H8O5/c1-17-6-2-7-11(10(14)3-6)13(16)9-5-18-4-8(9)12(7)15/h2-5,14H,1H3
• InChI Key: NPKYBMODAXLIRV-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₅
• Molecular Weight: 244.20 g/mol
• Exact Mass: 244.03717335 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL2036279

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.5774	57.74%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7693	76.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9888	98.88%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.8120	81.20%
P-glycoprotein substrate	-	0.9861	98.61%
CYP3A4 substrate	-	0.5832	58.32%
CYP2C9 substrate	-	0.8094	80.94%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.8088	80.88%
CYP2C9 inhibition	+	0.8312	83.12%
CYP2C19 inhibition	+	0.5636	56.36%
CYP2D6 inhibition	-	0.8120	81.20%
CYP1A2 inhibition	+	0.9745	97.45%
CYP2C8 inhibition	-	0.8266	82.66%
CYP inhibitory promiscuity	+	0.5650	56.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8743	87.43%
Carcinogenicity (trinary)	Non-required	0.3531	35.31%
Eye corrosion	-	0.9657	96.57%
Eye irritation	+	0.9179	91.79%
Skin irritation	-	0.6796	67.96%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7684	76.84%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6638	66.38%
skin sensitisation	-	0.9287	92.87%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.4887	48.87%
Estrogen receptor binding	+	0.6700	67.00%
Androgen receptor binding	+	0.6329	63.29%
Thyroid receptor binding	-	0.5193	51.93%
Glucocorticoid receptor binding	+	0.6590	65.90%
Aromatase binding	+	0.7710	77.10%
PPAR gamma	+	0.5955	59.55%
Honey bee toxicity	-	0.9327	93.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9355	93.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.65%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.37%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.57%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.80%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.75%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.67%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.53%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70686001
• LOTUS: LTS0090945
• wikiData: Q105183113