Cylindropyrone A

Details

• Internal ID: 99ed0dbf-e3bf-4015-9bbf-29051c7aeb0b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2E,4E,6E,10E)-11-(4-methoxy-5-methyl-6-oxopyran-2-yl)-9-methyldodeca-2,4,6,10-tetraenoic acid
• InChI: InChI=1S/C20H24O5/c1-14(10-8-6-5-7-9-11-19(21)22)12-15(2)17-13-18(24-4)16(3)20(23)25-17/h5-9,11-14H,10H2,1-4H3,(H,21,22)/b7-5+,8-6+,11-9+,15-12+
• InChI Key: KVKQQUOEVVLXNW-PLOLKLPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9542	95.42%
Caco-2	+	0.6177	61.77%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7719	77.19%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8355	83.55%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9065	90.65%
P-glycoprotein inhibitior	+	0.6353	63.53%
P-glycoprotein substrate	-	0.7634	76.34%
CYP3A4 substrate	+	0.5602	56.02%
CYP2C9 substrate	+	0.8090	80.90%
CYP2D6 substrate	-	0.8903	89.03%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	+	0.5711	57.11%
CYP2D6 inhibition	-	0.9115	91.15%
CYP1A2 inhibition	-	0.6985	69.85%
CYP2C8 inhibition	+	0.4449	44.49%
CYP inhibitory promiscuity	-	0.6133	61.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7985	79.85%
Carcinogenicity (trinary)	Non-required	0.5800	58.00%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.9461	94.61%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9731	97.31%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7392	73.92%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	-	0.5907	59.07%
skin sensitisation	-	0.7196	71.96%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.8602	86.02%
Acute Oral Toxicity (c)	III	0.4675	46.75%
Estrogen receptor binding	+	0.8534	85.34%
Androgen receptor binding	+	0.6118	61.18%
Thyroid receptor binding	+	0.5142	51.42%
Glucocorticoid receptor binding	+	0.5986	59.86%
Aromatase binding	+	0.7955	79.55%
PPAR gamma	+	0.8699	86.99%
Honey bee toxicity	-	0.8155	81.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.18%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.61%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.50%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	90.67%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.40%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.24%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.83%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.67%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.81%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	82.68%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.09%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684065
• LOTUS: LTS0234471
• wikiData: Q105146579