Methyl 8-[4-oxo-5-(4-oxopent-2-enyl)cyclopent-2-en-1-yl]octanoate

Details

• Internal ID: 13b7069f-cabf-42b8-a09d-8ae9020794d4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: methyl 8-[4-oxo-5-(4-oxopent-2-enyl)cyclopent-2-en-1-yl]octanoate
• SMILES (Canonical): CC(=O)C=CCC1C(C=CC1=O)CCCCCCCC(=O)OC
• SMILES (Isomeric): CC(=O)C=CCC1C(C=CC1=O)CCCCCCCC(=O)OC
• InChI: InChI=1S/C19H28O4/c1-15(20)9-8-11-17-16(13-14-18(17)21)10-6-4-3-5-7-12-19(22)23-2/h8-9,13-14,16-17H,3-7,10-12H2,1-2H3
• InChI Key: UXBIOVLYAGKGAB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	+	0.5406	54.06%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8613	86.13%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8619	86.19%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8711	87.11%
P-glycoprotein inhibitior	-	0.6396	63.96%
P-glycoprotein substrate	-	0.6499	64.99%
CYP3A4 substrate	+	0.5667	56.67%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.9082	90.82%
CYP3A4 inhibition	-	0.9313	93.13%
CYP2C9 inhibition	-	0.9477	94.77%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.9127	91.27%
CYP2C8 inhibition	-	0.8348	83.48%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8650	86.50%
Carcinogenicity (trinary)	Non-required	0.7992	79.92%
Eye corrosion	-	0.9386	93.86%
Eye irritation	-	0.9125	91.25%
Skin irritation	-	0.8126	81.26%
Skin corrosion	-	0.9918	99.18%
Ames mutagenesis	-	0.8478	84.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7596	75.96%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.8953	89.53%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.7920	79.20%
Estrogen receptor binding	-	0.6806	68.06%
Androgen receptor binding	-	0.6860	68.60%
Thyroid receptor binding	-	0.5631	56.31%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7053	70.53%
PPAR gamma	-	0.5703	57.03%
Honey bee toxicity	-	0.8628	86.28%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5124	51.24%
Fish aquatic toxicity	+	0.9632	96.32%

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.75%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.05%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.63%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.80%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.71%	94.33%

Plants that contains it

• Artemisia anomala

Cross-Links

• PubChem: 162932844
• LOTUS: LTS0253614
• wikiData: Q105280689