Methyl 3-(8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl)propanoate

Details

• Internal ID: 9c1d0898-bb30-4bdb-a914-a072d6066baa
• Taxonomy: Organoheterocyclic compounds > Indolizidines
• IUPAC Name: methyl 3-(8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl)propanoate
• InChI: InChI=1S/C22H30N2O3/c1-4-21(12-10-18(25)27-3)11-7-14-24-15-13-22(19(21)24)16-8-5-6-9-17(16)23(2)20(22)26/h5-6,8-9,19H,4,7,10-15H2,1-3H3
• InChI Key: YARGJPJBVSIYIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀N₂O₃
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.22564282 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9579	95.79%
Caco-2	+	0.8373	83.73%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7270	72.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8529	85.29%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5569	55.69%
P-glycoprotein inhibitior	-	0.5372	53.72%
P-glycoprotein substrate	+	0.6394	63.94%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3769	37.69%
CYP3A4 inhibition	+	0.6720	67.20%
CYP2C9 inhibition	-	0.6699	66.99%
CYP2C19 inhibition	+	0.5229	52.29%
CYP2D6 inhibition	-	0.7746	77.46%
CYP1A2 inhibition	-	0.8021	80.21%
CYP2C8 inhibition	-	0.7191	71.91%
CYP inhibitory promiscuity	-	0.8040	80.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6731	67.31%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9902	99.02%
Skin irritation	-	0.8412	84.12%
Skin corrosion	-	0.9446	94.46%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8120	81.20%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5040	50.40%
skin sensitisation	-	0.8718	87.18%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8624	86.24%
Acute Oral Toxicity (c)	III	0.6242	62.42%
Estrogen receptor binding	+	0.7902	79.02%
Androgen receptor binding	+	0.6595	65.95%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5490	54.90%
Aromatase binding	-	0.5347	53.47%
PPAR gamma	-	0.5406	54.06%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	98.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.61%	91.11%
CHEMBL240	Q12809	HERG	92.15%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.15%	82.69%
CHEMBL4208	P20618	Proteasome component C5	89.36%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.08%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.79%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.14%	90.17%
CHEMBL5028	O14672	ADAM10	84.68%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.65%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.14%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%

Plants that contains it

• Vinca minor

Cross-Links

• PubChem: 12444840
• LOTUS: LTS0134967
• wikiData: Q105345541