3'-Methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione

Details

• Internal ID: 30d496e0-6848-47de-ab03-e97703d4ca96
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: 3'-methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
• SMILES (Canonical): CC1CC(OC1=O)C2CCC3N2C(=O)CCC34CC(C(=O)O4)C
• SMILES (Isomeric): CC1CC(OC1=O)C2CCC3N2C(=O)CCC34CC(C(=O)O4)C
• InChI: InChI=1S/C17H23NO5/c1-9-7-12(22-15(9)20)11-3-4-13-17(6-5-14(19)18(11)13)8-10(2)16(21)23-17/h9-13H,3-8H2,1-2H3
• InChI Key: FKKHBZKSDBNCSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₅
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.15762283 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9316	93.16%
Caco-2	+	0.6160	61.60%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6115	61.15%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7822	78.22%
BSEP inhibitior	-	0.6159	61.59%
P-glycoprotein inhibitior	-	0.6720	67.20%
P-glycoprotein substrate	-	0.6420	64.20%
CYP3A4 substrate	+	0.6239	62.39%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	-	0.8341	83.41%
CYP3A4 inhibition	-	0.9256	92.56%
CYP2C9 inhibition	-	0.8502	85.02%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8133	81.33%
CYP2C8 inhibition	-	0.8292	82.92%
CYP inhibitory promiscuity	-	0.9178	91.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7690	76.90%
Skin corrosion	-	0.8335	83.35%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8576	85.76%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7683	76.83%
Acute Oral Toxicity (c)	III	0.6755	67.55%
Estrogen receptor binding	+	0.6283	62.83%
Androgen receptor binding	+	0.6386	63.86%
Thyroid receptor binding	+	0.5674	56.74%
Glucocorticoid receptor binding	+	0.7472	74.72%
Aromatase binding	-	0.5142	51.42%
PPAR gamma	-	0.6420	64.20%
Honey bee toxicity	-	0.8290	82.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.6458	64.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.51%	93.40%
CHEMBL204	P00734	Thrombin	88.96%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.31%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.46%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.30%	94.66%
CHEMBL238	Q01959	Dopamine transporter	82.21%	95.88%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.45%	91.11%

Plants that contains it

• Stemona sessilifolia

Cross-Links

• PubChem: 78106528
• LOTUS: LTS0251570
• wikiData: Q104996659