(2Z,4E,6E,8E)-2-chloro-9-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6,8-tetraenoic acid

Details

• Internal ID: 8d6e93c2-6fa5-4b0b-aaf2-4d45a9661149
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2Z,4E,6E,8E)-2-chloro-9-[(2S)-4-methoxy-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6,8-tetraenoic acid
• InChI: InChI=1S/C15H15ClO5/c1-20-12-9-11(21-14(17)10-12)7-5-3-2-4-6-8-13(16)15(18)19/h2-8,10-11H,9H2,1H3,(H,18,19)/b3-2+,6-4+,7-5+,13-8-/t11-/m1/s1
• InChI Key: MNZFRTMXWSABEV-FXCHFOLMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅ClO₅
• Molecular Weight: 310.73 g/mol
• Exact Mass: 310.0608013 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	+	0.6100	61.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7661	76.61%
P-glycoprotein inhibitior	-	0.7979	79.79%
P-glycoprotein substrate	-	0.8447	84.47%
CYP3A4 substrate	+	0.5570	55.70%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.9186	91.86%
CYP2C9 inhibition	-	0.9375	93.75%
CYP2C19 inhibition	-	0.5893	58.93%
CYP2D6 inhibition	-	0.9268	92.68%
CYP1A2 inhibition	-	0.7626	76.26%
CYP2C8 inhibition	-	0.7531	75.31%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6682	66.82%
Carcinogenicity (trinary)	Danger	0.4981	49.81%
Eye corrosion	-	0.8180	81.80%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.5117	51.17%
Skin corrosion	-	0.7085	70.85%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5459	54.59%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5520	55.20%
Estrogen receptor binding	+	0.7399	73.99%
Androgen receptor binding	+	0.5908	59.08%
Thyroid receptor binding	-	0.5123	51.23%
Glucocorticoid receptor binding	+	0.5520	55.20%
Aromatase binding	+	0.6651	66.51%
PPAR gamma	+	0.7838	78.38%
Honey bee toxicity	-	0.8031	80.31%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6877	68.77%

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	95.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.36%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.11%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.09%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101782956
• LOTUS: LTS0131292
• wikiData: Q105168706