Microsphaeropsone C

Details

• Internal ID: 3cbfb8c7-16a8-49d3-82e6-969cc41a44df
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 4,7-dihydroxy-3-methyl-6-oxo-5a,11a-dihydrooxepino[2,3-b]chromene-5-carboxylate
• InChI: InChI=1S/C16H14O7/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/h3-6,12,16-18H,1-2H3
• InChI Key: XMYSDPQLQGXSTR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₇
• Molecular Weight: 318.28 g/mol
• Exact Mass: 318.07395278 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:200089
• methyl 4,7-dihydroxy-3-methyl-6-oxo-5a,11a-dihydrooxepino[2,3-b]chromene-5-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.6296	62.96%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7552	75.52%
OATP2B1 inhibitior	-	0.7248	72.48%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7718	77.18%
P-glycoprotein inhibitior	-	0.6921	69.21%
P-glycoprotein substrate	-	0.8110	81.10%
CYP3A4 substrate	+	0.6133	61.33%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8924	89.24%
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	+	0.5747	57.47%
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	-	0.6380	63.80%
Skin irritation	-	0.6467	64.67%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7908	79.08%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6000	60.00%
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	+	0.6245	62.45%
Acute Oral Toxicity (c)	II	0.5102	51.02%
Estrogen receptor binding	+	0.5922	59.22%
Androgen receptor binding	+	0.6606	66.06%
Thyroid receptor binding	-	0.5726	57.26%
Glucocorticoid receptor binding	+	0.5647	56.47%
Aromatase binding	-	0.7833	78.33%
PPAR gamma	-	0.5308	53.08%
Honey bee toxicity	-	0.9246	92.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
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	94.33%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.51%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.57%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.07%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.63%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.48%	94.80%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL2535	P11166	Glucose transporter	83.79%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.96%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.70%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.46%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.32%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583916
• LOTUS: LTS0275334
• wikiData: Q75069161