Microsphaeropsone A

Details

• Internal ID: 6b940855-ccd8-4a81-b6a8-f2c7352741b4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: methyl (4R,5R)-4,5,7-trihydroxy-3-methyl-6-oxo-4H-oxepino[2,3-b]chromene-5-carboxylate
• InChI: InChI=1S/C16H14O8/c1-7-6-23-14-11(16(21,13(7)19)15(20)22-2)12(18)10-8(17)4-3-5-9(10)24-14/h3-6,13,17,19,21H,1-2H3/t13-,16-/m1/s1
• InChI Key: WSFQFDPAWTWVMC-CZUORRHYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₈
• Molecular Weight: 334.28 g/mol
• Exact Mass: 334.06886740 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9255	92.55%
Caco-2	-	0.5289	52.89%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6477	64.77%
OATP2B1 inhibitior	-	0.7078	70.78%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6251	62.51%
P-glycoprotein inhibitior	-	0.5602	56.02%
P-glycoprotein substrate	-	0.6089	60.89%
CYP3A4 substrate	+	0.6411	64.11%
CYP2C9 substrate	-	0.5879	58.79%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.6177	61.77%
CYP2C9 inhibition	-	0.8353	83.53%
CYP2C19 inhibition	+	0.5915	59.15%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	-	0.5605	56.05%
CYP inhibitory promiscuity	-	0.7406	74.06%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4826	48.26%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.7233	72.33%
Skin irritation	-	0.7036	70.36%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8654	86.54%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7891	78.91%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5669	56.69%
Acute Oral Toxicity (c)	III	0.4924	49.24%
Estrogen receptor binding	+	0.6656	66.56%
Androgen receptor binding	+	0.6670	66.70%
Thyroid receptor binding	+	0.5688	56.88%
Glucocorticoid receptor binding	+	0.8096	80.96%
Aromatase binding	+	0.6007	60.07%
PPAR gamma	+	0.7612	76.12%
Honey bee toxicity	-	0.8807	88.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.27%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.08%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.31%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.43%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.29%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.84%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.30%	93.65%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.01%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44597920
• LOTUS: LTS0152145
• wikiData: Q75064410