(1R,7S,8R,9R,10S)-8-ethyl-4'-methylspiro[2-azatricyclo[5.5.0.02,10]dodecane-9,5'-furan]-2'-one

Details

• Internal ID: 666210a9-2d42-4466-b0ec-151bbcf999e6
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: (1R,7S,8R,9R,10S)-8-ethyl-4'-methylspiro[2-azatricyclo[5.5.0.02,10]dodecane-9,5'-furan]-2'-one
• SMILES (Canonical): CCC1C2CCCCN3C2CCC3C14C(=CC(=O)O4)C
• SMILES (Isomeric): CC[C@@H]1[C@@H]2CCCCN3[C@@H]2CC[C@H]3[C@]14C(=CC(=O)O4)C
• InChI: InChI=1S/C17H25NO2/c1-3-13-12-6-4-5-9-18-14(12)7-8-15(18)17(13)11(2)10-16(19)20-17/h10,12-15H,3-9H2,1-2H3/t12-,13+,14+,15-,17-/m0/s1
• InChI Key: WIUBMPWTSHLPJT-CLBVLKOUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.188529040 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• 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	+	0.9833	98.33%
Caco-2	+	0.9460	94.60%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4846	48.46%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8984	89.84%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.7475	74.75%
P-glycoprotein inhibitior	-	0.8465	84.65%
P-glycoprotein substrate	-	0.6936	69.36%
CYP3A4 substrate	+	0.5442	54.42%
CYP2C9 substrate	-	0.6370	63.70%
CYP2D6 substrate	-	0.7933	79.33%
CYP3A4 inhibition	-	0.7656	76.56%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.8303	83.03%
CYP2D6 inhibition	-	0.7587	75.87%
CYP1A2 inhibition	-	0.7166	71.66%
CYP2C8 inhibition	-	0.8556	85.56%
CYP inhibitory promiscuity	-	0.5604	56.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.9882	98.82%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.8616	86.16%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8705	87.05%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6911	69.11%
skin sensitisation	-	0.7283	72.83%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4786	47.86%
Acute Oral Toxicity (c)	III	0.6936	69.36%
Estrogen receptor binding	+	0.6869	68.69%
Androgen receptor binding	+	0.7452	74.52%
Thyroid receptor binding	+	0.5368	53.68%
Glucocorticoid receptor binding	+	0.6309	63.09%
Aromatase binding	-	0.6674	66.74%
PPAR gamma	-	0.6919	69.19%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.6612	66.12%

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	97.02%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	90.29%	89.63%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.78%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.91%	94.78%
CHEMBL1871	P10275	Androgen Receptor	88.81%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.52%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.29%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.55%	92.50%

Plants that contains it

• Stemona parviflora

Cross-Links

• PubChem: 102276873
• LOTUS: LTS0222764
• wikiData: Q105306528