Pyrrolizixenamide D

Details

• Internal ID: 4c70a3f9-95ff-4121-ad69-1145e7050f88
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: 5-methyl-N-(1-oxo-5,6,7,8-tetrahydropyrrolizin-3-yl)hexanamide
• InChI: InChI=1S/C14H22N2O2/c1-10(2)5-3-7-14(18)15-13-9-12(17)11-6-4-8-16(11)13/h9-11H,3-8H2,1-2H3,(H,15,18)
• InChI Key: FVSNLPIDBSKTGH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂N₂O₂
• Molecular Weight: 250.34 g/mol
• Exact Mass: 250.168127949 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.8202	82.02%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5015	50.15%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8127	81.27%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	+	0.6052	60.52%
CYP3A4 substrate	+	0.5750	57.50%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8825	88.25%
CYP3A4 inhibition	-	0.9490	94.90%
CYP2C9 inhibition	-	0.7528	75.28%
CYP2C19 inhibition	-	0.7155	71.55%
CYP2D6 inhibition	-	0.9184	91.84%
CYP1A2 inhibition	-	0.7796	77.96%
CYP2C8 inhibition	-	0.9519	95.19%
CYP inhibitory promiscuity	-	0.7578	75.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5749	57.49%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9555	95.55%
Skin irritation	-	0.7789	77.89%
Skin corrosion	-	0.8870	88.70%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5585	55.85%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5783	57.83%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6662	66.62%
Acute Oral Toxicity (c)	III	0.6766	67.66%
Estrogen receptor binding	-	0.6699	66.99%
Androgen receptor binding	+	0.5490	54.90%
Thyroid receptor binding	-	0.5633	56.33%
Glucocorticoid receptor binding	+	0.6649	66.49%
Aromatase binding	-	0.7066	70.66%
PPAR gamma	+	0.5659	56.59%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4912	49.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.68%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.48%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.35%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.49%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	83.81%	95.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.28%	82.69%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.17%	98.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.03%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.87%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.77%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587031
• LOTUS: LTS0193826
• wikiData: Q77519949