[(2S)-2,3-dihydroxypropyl] 9-[(1R)-cyclopent-2-en-1-yl]nonanoate

Details

• Internal ID: 7b3e994d-6b9b-48a5-9369-4386f99e67d1
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
• IUPAC Name: [(2S)-2,3-dihydroxypropyl] 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
• InChI: InChI=1S/C17H30O4/c18-13-16(19)14-21-17(20)12-6-4-2-1-3-5-9-15-10-7-8-11-15/h7,10,15-16,18-19H,1-6,8-9,11-14H2/t15-,16-/m0/s1
• InChI Key: UZRAFOVPRMUAFS-HOTGVXAUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₄
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.97
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8714	87.14%
Caco-2	-	0.7536	75.36%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8278	82.78%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5145	51.45%
P-glycoprotein inhibitior	-	0.8837	88.37%
P-glycoprotein substrate	-	0.7956	79.56%
CYP3A4 substrate	+	0.5452	54.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9110	91.10%
CYP2C9 inhibition	-	0.9107	91.07%
CYP2C19 inhibition	-	0.8505	85.05%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.7859	78.59%
CYP2C8 inhibition	-	0.8624	86.24%
CYP inhibitory promiscuity	-	0.9619	96.19%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7178	71.78%
Eye corrosion	-	0.9233	92.33%
Eye irritation	-	0.6289	62.89%
Skin irritation	-	0.8297	82.97%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7324	73.24%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.8370	83.70%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8491	84.91%
Acute Oral Toxicity (c)	III	0.6996	69.96%
Estrogen receptor binding	-	0.6546	65.46%
Androgen receptor binding	-	0.9200	92.00%
Thyroid receptor binding	+	0.5764	57.64%
Glucocorticoid receptor binding	+	0.6335	63.35%
Aromatase binding	-	0.7249	72.49%
PPAR gamma	-	0.5580	55.80%
Honey bee toxicity	-	0.8763	87.63%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6445	64.45%
Fish aquatic toxicity	-	0.4840	48.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.86%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.83%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.04%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	87.78%	89.63%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.42%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.11%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	86.09%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.77%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.45%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.14%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163015407
• LOTUS: LTS0230104
• wikiData: Q105282427