Conioidine A

Details

• Internal ID: 7a940427-e23f-493c-b64e-24f583470097
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 1-(1-decanoylpyrrolidin-2-yl)propan-2-yl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C22H39NO3/c1-5-7-8-9-10-11-12-15-21(24)23-16-13-14-20(23)17-19(4)26-22(25)18(3)6-2/h6,19-20H,5,7-17H2,1-4H3/b18-6+
• InChI Key: TXTAPNOLOCQVRJ-NGYBGAFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₉NO₃
• Molecular Weight: 365.50 g/mol
• Exact Mass: 365.29299411 g/mol
• Topological Polar Surface Area (TPSA): 46.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.41
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• 154887-98-6
• 1-(1-decanoylpyrrolidin-2-yl)propan-2-yl (E)-2-methylbut-2-enoate
• CHEMBL518130
• 2-Butenoic acid, 2-methyl-, 1-methyl-2-(1-(1-oxodecyl)-2-pyrrolidinyl)ethyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.7200	72.00%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7092	70.92%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8955	89.55%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.7818	78.18%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7561	75.61%
P-glycoprotein inhibitior	-	0.5500	55.00%
P-glycoprotein substrate	-	0.6030	60.30%
CYP3A4 substrate	+	0.5418	54.18%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.7657	76.57%
CYP2C9 inhibition	-	0.6509	65.09%
CYP2C19 inhibition	+	0.7278	72.78%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8432	84.32%
CYP inhibitory promiscuity	+	0.5745	57.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.8830	88.30%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8035	80.35%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.8593	85.93%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4575	45.75%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	-	0.5786	57.86%
Androgen receptor binding	-	0.5678	56.78%
Thyroid receptor binding	+	0.5753	57.53%
Glucocorticoid receptor binding	-	0.5349	53.49%
Aromatase binding	-	0.7517	75.17%
PPAR gamma	-	0.5428	54.28%
Honey bee toxicity	-	0.9273	92.73%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7720	77.20%
Fish aquatic toxicity	+	0.9497	94.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.69%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.81%	97.25%
CHEMBL5203	P33316	dUTP pyrophosphatase	95.37%	99.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.57%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.56%	93.56%
CHEMBL3837	P07711	Cathepsin L	92.77%	96.61%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.50%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.38%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.07%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.50%	94.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.82%	85.94%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.22%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.20%	95.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.01%	98.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.92%	97.21%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.30%	92.12%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.58%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.48%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.27%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.00%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.61%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.27%	91.19%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.11%	97.29%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.91%	82.69%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.76%	98.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.63%	96.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.08%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.68%	94.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.18%	90.24%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.30%	98.57%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.93%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.83%	90.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.78%	97.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.49%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.32%	96.38%
CHEMBL268	P43235	Cathepsin K	81.95%	96.85%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.79%	91.24%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.70%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.44%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6440932
• LOTUS: LTS0065051
• wikiData: Q105266986