Conioidine B

Details

• Internal ID: 5b82df2e-c0e1-4e1f-8b7f-a474ee604f87
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 1-(1-decanoylpyrrolidin-2-yl)propan-2-yl (E)-4-hydroxy-2-methylbut-2-enoate
• SMILES (Canonical): CCCCCCCCCC(=O)N1CCCC1CC(C)OC(=O)C(=CCO)C
• SMILES (Isomeric): CCCCCCCCCC(=O)N1CCCC1CC(C)OC(=O)/C(=C/CO)/C
• InChI: InChI=1S/C22H39NO4/c1-4-5-6-7-8-9-10-13-21(25)23-15-11-12-20(23)17-19(3)27-22(26)18(2)14-16-24/h14,19-20,24H,4-13,15-17H2,1-3H3/b18-14+
• InChI Key: SFRYKSNXTDUSHX-NBVRZTHBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₉NO₄
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.28790873 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• 154887-99-7
• 1-(1-decanoylpyrrolidin-2-yl)propan-2-yl (E)-4-hydroxy-2-methylbut-2-enoate
• 2-Butenoic acid, 4-hydroxy-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	+	0.9435	94.35%
Caco-2	+	0.6393	63.93%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6861	68.61%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.7230	72.30%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5638	56.38%
P-glycoprotein inhibitior	-	0.5887	58.87%
P-glycoprotein substrate	-	0.6052	60.52%
CYP3A4 substrate	+	0.5554	55.54%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.7088	70.88%
CYP2C9 inhibition	-	0.7904	79.04%
CYP2C19 inhibition	-	0.5703	57.03%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.7883	78.83%
CYP2C8 inhibition	-	0.8172	81.72%
CYP inhibitory promiscuity	-	0.6849	68.49%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8941	89.41%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8416	84.16%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5002	50.02%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6469	64.69%
Acute Oral Toxicity (c)	III	0.6395	63.95%
Estrogen receptor binding	+	0.5440	54.40%
Androgen receptor binding	-	0.5381	53.81%
Thyroid receptor binding	+	0.5338	53.38%
Glucocorticoid receptor binding	-	0.4757	47.57%
Aromatase binding	-	0.6886	68.86%
PPAR gamma	-	0.5745	57.45%
Honey bee toxicity	-	0.9302	93.02%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6635	66.35%
Fish aquatic toxicity	+	0.8589	85.89%

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	98.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.85%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.05%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.50%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	94.19%	99.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.12%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.23%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.59%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.09%	96.95%
CHEMBL3837	P07711	Cathepsin L	90.73%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.52%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.51%	91.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.23%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	88.55%	91.19%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.79%	92.12%
CHEMBL5255	O00206	Toll-like receptor 4	87.67%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.25%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.21%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.06%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.95%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.90%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.68%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.41%	96.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.11%	96.25%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.86%	97.47%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.12%	93.99%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.45%	95.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.44%	97.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.89%	85.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.69%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.62%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.37%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.13%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.07%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.73%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%
CHEMBL1968	P07099	Epoxide hydrolase 1	81.59%	98.57%
CHEMBL2885	P07451	Carbonic anhydrase III	81.57%	87.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.18%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.42%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6440933
• LOTUS: LTS0185844
• wikiData: Q105251991