Microsphaerone B

Details

• Internal ID: 007de690-8059-4b02-840f-06e381d2c6ed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (8E,10E)-11-(5-carbamoyl-4-oxopyran-2-yl)undeca-8,10-dienoic acid
• InChI: InChI=1S/C17H21NO5/c18-17(22)14-12-23-13(11-15(14)19)9-7-5-3-1-2-4-6-8-10-16(20)21/h3,5,7,9,11-12H,1-2,4,6,8,10H2,(H2,18,22)(H,20,21)/b5-3+,9-7+
• InChI Key: IGOIDGWJMMAZDD-WJDMQLPWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₅
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.14197277 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• CHEMBL464892
• (8E,10E)-11-(5-Carbamoyl-4-oxo-4H-pyran-2-yl)undeca-8,10-dienoic acid
• (8E,10E)-11-(5-carbamoyl-4-oxopyran-2-yl)undeca-8,10-dienoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8276	82.76%
Caco-2	-	0.8280	82.80%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7955	79.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8650	86.50%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9572	95.72%
BSEP inhibitior	-	0.8433	84.33%
P-glycoprotein inhibitior	-	0.5719	57.19%
P-glycoprotein substrate	-	0.8427	84.27%
CYP3A4 substrate	-	0.5480	54.80%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8787	87.87%
CYP3A4 inhibition	-	0.7850	78.50%
CYP2C9 inhibition	-	0.9410	94.10%
CYP2C19 inhibition	-	0.8395	83.95%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.8834	88.34%
CYP2C8 inhibition	-	0.7432	74.32%
CYP inhibitory promiscuity	-	0.9734	97.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9115	91.15%
Carcinogenicity (trinary)	Non-required	0.5923	59.23%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.8159	81.59%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3666	36.66%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8297	82.97%
Acute Oral Toxicity (c)	III	0.7055	70.55%
Estrogen receptor binding	+	0.8762	87.62%
Androgen receptor binding	+	0.6463	64.63%
Thyroid receptor binding	+	0.5460	54.60%
Glucocorticoid receptor binding	+	0.6946	69.46%
Aromatase binding	+	0.8704	87.04%
PPAR gamma	+	0.8774	87.74%
Honey bee toxicity	-	0.9444	94.44%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.6932	69.32%

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	99.07%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.15%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	89.49%	92.26%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.87%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	83.56%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.88%	96.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.16%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10958149
• LOTUS: LTS0154943
• wikiData: Q105112736