Pyromyxone D

Details

• Internal ID: 66f35000-b824-4406-b63d-1700e2b68ca2
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (9S)-9-methyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,4,6,13(16)-tetraene-3,14-dione
• InChI: InChI=1S/C19H20O3/c1-10(2)13-9-14(20)15-11(13)6-8-19(3)7-4-5-12-16(19)17(15)22-18(12)21/h6,9-10H,4-5,7-8H2,1-3H3/t19-/m0/s1
• InChI Key: SUVNZKPKTKQRDF-IBGZPJMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.9051	90.51%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6555	65.55%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7146	71.46%
P-glycoprotein inhibitior	-	0.8507	85.07%
P-glycoprotein substrate	-	0.8265	82.65%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9033	90.33%
CYP3A4 inhibition	-	0.9218	92.18%
CYP2C9 inhibition	-	0.7151	71.51%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	+	0.6065	60.65%
CYP2C8 inhibition	-	0.8077	80.77%
CYP inhibitory promiscuity	-	0.8648	86.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5637	56.37%
Eye corrosion	-	0.9528	95.28%
Eye irritation	-	0.8891	88.91%
Skin irritation	+	0.4934	49.34%
Skin corrosion	-	0.8978	89.78%
Ames mutagenesis	-	0.5764	57.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3911	39.11%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5969	59.69%
skin sensitisation	-	0.5784	57.84%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6574	65.74%
Acute Oral Toxicity (c)	III	0.5259	52.59%
Estrogen receptor binding	-	0.4838	48.38%
Androgen receptor binding	+	0.6160	61.60%
Thyroid receptor binding	-	0.6968	69.68%
Glucocorticoid receptor binding	+	0.6105	61.05%
Aromatase binding	-	0.6298	62.98%
PPAR gamma	+	0.6594	65.94%
Honey bee toxicity	-	0.8775	87.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.15%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.74%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.19%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.86%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	81.57%	98.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.02%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.48%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682435
• LOTUS: LTS0185459
• wikiData: Q105261519