methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate

Details

• Internal ID: 22f81318-ccd5-4664-9c1f-f8db77c12514
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives > Jasmonic acids
• IUPAC Name: methyl 2-[(1R,2R)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetate
• InChI: InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2-/t10-,11-/m1/s1
• InChI Key: XCZTYYQNVNLGKI-LVUHIJSRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.47
• 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	+	0.9811	98.11%
Caco-2	+	0.5639	56.39%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8843	88.43%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7593	75.93%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	-	0.7426	74.26%
CYP3A4 substrate	+	0.5337	53.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.9317	93.17%
CYP2C9 inhibition	-	0.9368	93.68%
CYP2C19 inhibition	-	0.9224	92.24%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	-	0.8790	87.90%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.8365	83.65%
Eye corrosion	-	0.9702	97.02%
Eye irritation	-	0.9461	94.61%
Skin irritation	-	0.6801	68.01%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5960	59.60%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.8795	87.95%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.6104	61.04%
Acute Oral Toxicity (c)	III	0.7020	70.20%
Estrogen receptor binding	-	0.7753	77.53%
Androgen receptor binding	-	0.4876	48.76%
Thyroid receptor binding	-	0.7323	73.23%
Glucocorticoid receptor binding	+	0.5422	54.22%
Aromatase binding	-	0.7371	73.71%
PPAR gamma	-	0.7457	74.57%
Honey bee toxicity	-	0.9294	92.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7739	77.39%

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	94.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.29%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.87%	94.33%
CHEMBL4072	P07858	Cathepsin B	85.55%	93.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.99%	92.62%
CHEMBL2664	P23526	Adenosylhomocysteinase	84.98%	86.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.19%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.83%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	81.36%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.26%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.24%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101006119
• NPASS: NPC246195