Microsphaeropsone B

Details

• Internal ID: 980a0fa1-3d39-47b9-b70c-69b8b50b4051
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (4S,5S)-4,7-dihydroxy-3-methyl-6-oxo-4,5,5a,11a-tetrahydrooxepino[2,3-b]chromene-5-carboxylate
• InChI: InChI=1S/C16H16O7/c1-7-6-22-16-12(11(13(7)18)15(20)21-2)14(19)10-8(17)4-3-5-9(10)23-16/h3-6,11-13,16-18H,1-2H3/t11-,12?,13+,16?/m0/s1
• InChI Key: CVSKSSNNXWXUSO-OPXGVBIBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.5576	55.76%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7588	75.88%
P-glycoprotein inhibitior	-	0.6794	67.94%
P-glycoprotein substrate	-	0.6990	69.90%
CYP3A4 substrate	+	0.6144	61.44%
CYP2C9 substrate	-	0.8034	80.34%
CYP2D6 substrate	-	0.8803	88.03%
CYP3A4 inhibition	-	0.6546	65.46%
CYP2C9 inhibition	+	0.5872	58.72%
CYP2C19 inhibition	+	0.6634	66.34%
CYP2D6 inhibition	-	0.8086	80.86%
CYP1A2 inhibition	-	0.7289	72.89%
CYP2C8 inhibition	-	0.6662	66.62%
CYP inhibitory promiscuity	+	0.6053	60.53%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9331	93.31%
Carcinogenicity (trinary)	Danger	0.5386	53.86%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.6471	64.71%
Skin irritation	-	0.6467	64.67%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7815	78.15%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6157	61.57%
skin sensitisation	-	0.8042	80.42%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7837	78.37%
Acute Oral Toxicity (c)	II	0.5102	51.02%
Estrogen receptor binding	+	0.6475	64.75%
Androgen receptor binding	+	0.5653	56.53%
Thyroid receptor binding	-	0.5470	54.70%
Glucocorticoid receptor binding	-	0.5120	51.20%
Aromatase binding	-	0.7978	79.78%
PPAR gamma	-	0.5501	55.01%
Honey bee toxicity	-	0.8808	88.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9723	97.23%

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	94.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.98%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.75%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.64%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.20%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.23%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	82.55%	91.23%
CHEMBL2535	P11166	Glucose transporter	82.53%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584776
• LOTUS: LTS0152428
• wikiData: Q77375664