Methyl 8-hydroxy-10-(5-methyl-4-oxocyclopent-2-en-1-yl)dec-9-enoate

Details

• Internal ID: a389fd86-d27f-497a-b27f-75d60e912059
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: methyl 8-hydroxy-10-(5-methyl-4-oxocyclopent-2-en-1-yl)dec-9-enoate
• InChI: InChI=1S/C17H26O4/c1-13-14(10-12-16(13)19)9-11-15(18)7-5-3-4-6-8-17(20)21-2/h9-15,18H,3-8H2,1-2H3
• InChI Key: PYSYKQGONWWFCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9617	96.17%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8974	89.74%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8858	88.58%
OATP1B3 inhibitior	+	0.9044	90.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7501	75.01%
P-glycoprotein inhibitior	-	0.8237	82.37%
P-glycoprotein substrate	-	0.7096	70.96%
CYP3A4 substrate	+	0.5470	54.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9049	90.49%
CYP3A4 inhibition	-	0.9409	94.09%
CYP2C9 inhibition	-	0.9455	94.55%
CYP2C19 inhibition	-	0.9330	93.30%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.9256	92.56%
CYP2C8 inhibition	-	0.9050	90.50%
CYP inhibitory promiscuity	-	0.9661	96.61%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.8122	81.22%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9488	94.88%
Skin irritation	-	0.7016	70.16%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6285	62.85%
skin sensitisation	-	0.8640	86.40%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7147	71.47%
Acute Oral Toxicity (c)	III	0.4812	48.12%
Estrogen receptor binding	-	0.6144	61.44%
Androgen receptor binding	-	0.8361	83.61%
Thyroid receptor binding	-	0.5974	59.74%
Glucocorticoid receptor binding	+	0.6381	63.81%
Aromatase binding	-	0.7775	77.75%
PPAR gamma	-	0.7292	72.92%
Honey bee toxicity	-	0.9020	90.20%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5024	50.24%
Fish aquatic toxicity	+	0.9369	93.69%

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	98.65%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.94%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.92%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.51%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.56%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.14%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.11%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	81.07%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%

Plants that contains it

• Lemna trisulca

Cross-Links

• PubChem: 163008189
• LOTUS: LTS0201472
• wikiData: Q105216771