(1S,2R,10R,16S,18R)-6,18-dimethyl-13-oxa-6,12,15-triazapentacyclo[9.8.1.02,10.02,16.012,16]icosan-14-one

Details

• Internal ID: c720424f-1c3a-4ee1-adec-e68272226513
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (1S,2R,10R,16S,18R)-6,18-dimethyl-13-oxa-6,12,15-triazapentacyclo[9.8.1.02,10.02,16.012,16]icosan-14-one
• SMILES (Canonical): CC1CC2CC3C4C2(CCCN(CCC4)C)C5(C1)N3OC(=O)N5
• SMILES (Isomeric): C[C@@H]1C[C@H]2CC3[C@H]4[C@]2(CCCN(CCC4)C)[C@]5(C1)N3OC(=O)N5
• InChI: InChI=1S/C18H29N3O2/c1-12-9-13-10-15-14-5-3-7-20(2)8-4-6-17(13,14)18(11-12)19-16(22)23-21(15)18/h12-15H,3-11H2,1-2H3,(H,19,22)/t12-,13+,14+,15?,17-,18+/m1/s1
• InChI Key: WYFPRHAROKKVJQ-VABGUIGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉N₃O₂
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.22597718 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.7491	74.91%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.8716	87.16%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6862	68.62%
P-glycoprotein inhibitior	-	0.8522	85.22%
P-glycoprotein substrate	+	0.5135	51.35%
CYP3A4 substrate	+	0.6286	62.86%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	+	0.3731	37.31%
CYP3A4 inhibition	-	0.8092	80.92%
CYP2C9 inhibition	-	0.7809	78.09%
CYP2C19 inhibition	-	0.7693	76.93%
CYP2D6 inhibition	-	0.8366	83.66%
CYP1A2 inhibition	-	0.7478	74.78%
CYP2C8 inhibition	-	0.9129	91.29%
CYP inhibitory promiscuity	-	0.9626	96.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5524	55.24%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9870	98.70%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	-	0.6170	61.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4586	45.86%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8255	82.55%
Acute Oral Toxicity (c)	III	0.5079	50.79%
Estrogen receptor binding	+	0.7268	72.68%
Androgen receptor binding	+	0.7013	70.13%
Thyroid receptor binding	+	0.6849	68.49%
Glucocorticoid receptor binding	+	0.5691	56.91%
Aromatase binding	+	0.6037	60.37%
PPAR gamma	-	0.5136	51.36%
Honey bee toxicity	-	0.8484	84.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8157	81.57%

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	99.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.28%	97.09%
CHEMBL228	P31645	Serotonin transporter	91.61%	95.51%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.43%	93.04%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.35%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	89.33%	98.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.98%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.71%	94.78%
CHEMBL2581	P07339	Cathepsin D	85.97%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.55%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.26%	93.40%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.22%	99.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.38%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.54%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.33%	93.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.27%	98.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.12%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.62%	91.07%
CHEMBL217	P14416	Dopamine D2 receptor	81.44%	95.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.13%	95.50%
CHEMBL233	P35372	Mu opioid receptor	80.66%	97.93%
CHEMBL1902	P62942	FK506-binding protein 1A	80.44%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.07%	86.33%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 163195643
• LOTUS: LTS0134784
• wikiData: Q105322169