Methoxyvermistatin

Details

• Internal ID: bf0521a1-ab55-4821-a874-1dc6ae87e95c
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-4,6-dimethoxy-3-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-yl]-3H-2-benzofuran-1-one
• InChI: InChI=1S/C19H18O7/c1-5-6-13-18(24-4)16(20)12(9-25-13)17-15-11(19(21)26-17)7-10(22-2)8-14(15)23-3/h5-9,17H,1-4H3/b6-5+/t17-/m0/s1
• InChI Key: CFDIKEGTRYTKPN-RTRPANQVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8198	81.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7306	73.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.9346	93.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7226	72.26%
P-glycoprotein inhibitior	+	0.8777	87.77%
P-glycoprotein substrate	-	0.7790	77.90%
CYP3A4 substrate	+	0.6124	61.24%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8654	86.54%
CYP3A4 inhibition	+	0.6997	69.97%
CYP2C9 inhibition	-	0.7265	72.65%
CYP2C19 inhibition	+	0.6379	63.79%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	+	0.5691	56.91%
CYP2C8 inhibition	+	0.5641	56.41%
CYP inhibitory promiscuity	+	0.8305	83.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.6762	67.62%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.7739	77.39%
Skin irritation	-	0.7909	79.09%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4122	41.22%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8192	81.92%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5301	53.01%
Acute Oral Toxicity (c)	II	0.5417	54.17%
Estrogen receptor binding	+	0.8250	82.50%
Androgen receptor binding	+	0.6917	69.17%
Thyroid receptor binding	+	0.5885	58.85%
Glucocorticoid receptor binding	+	0.7344	73.44%
Aromatase binding	-	0.7390	73.90%
PPAR gamma	+	0.6084	60.84%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.45%	91.11%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.75%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	88.99%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.31%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.02%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.44%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.13%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.85%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.80%	97.14%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.77%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23643319
• LOTUS: LTS0038310
• wikiData: Q75057783