CID 5358945

Details

• Internal ID: d978da69-c9db-444c-acd3-f58ddc9fe84a
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 1-[(2E,4E,6Z)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one
• InChI: InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13-
• InChI Key: ZYPGADGCNXOUJP-MGZCYOHPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₃
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.18344366 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• NS00026361

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.8775	87.75%
Blood Brain Barrier	+	0.7580	75.80%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6988	69.88%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9237	92.37%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6401	64.01%
BSEP inhibitior	+	0.7749	77.49%
P-glycoprotein inhibitior	-	0.9177	91.77%
P-glycoprotein substrate	-	0.6438	64.38%
CYP3A4 substrate	+	0.5431	54.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.9041	90.41%
CYP2C9 inhibition	-	0.8181	81.81%
CYP2C19 inhibition	-	0.7620	76.20%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.6811	68.11%
CYP2C8 inhibition	-	0.9160	91.60%
CYP inhibitory promiscuity	-	0.8841	88.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5577	55.77%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.8864	88.64%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7261	72.61%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5539	55.39%
skin sensitisation	-	0.8947	89.47%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6635	66.35%
Acute Oral Toxicity (c)	III	0.6781	67.81%
Estrogen receptor binding	-	0.5975	59.75%
Androgen receptor binding	-	0.7319	73.19%
Thyroid receptor binding	+	0.5194	51.94%
Glucocorticoid receptor binding	-	0.7013	70.13%
Aromatase binding	+	0.5504	55.04%
PPAR gamma	-	0.5200	52.00%
Honey bee toxicity	-	0.9711	97.11%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7442	74.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.01%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.48%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.96%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	87.94%	89.63%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.40%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.54%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.54%	91.81%
CHEMBL340	P08684	Cytochrome P450 3A4	81.44%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5358945
• LOTUS: LTS0191958
• wikiData: Q105386325