16-Methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene

Details

• Internal ID: cdee637b-a8be-4150-b9b9-7a8bbe88b8aa
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-triene
• InChI: InChI=1S/C19H24N2O/c1-11-13-9-21-7-6-19-15-4-2-3-5-16(15)20-18(19)14(10-22-11)12(13)8-17(19)21/h2-5,11-14,17-18,20H,6-10H2,1H3
• InChI Key: QPOYXHLTUXFCCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄N₂O
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.188863393 g/mol
• Topological Polar Surface Area (TPSA): 24.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 3
• 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	+	0.9912	99.12%
Caco-2	+	0.9280	92.80%
Blood Brain Barrier	+	0.9879	98.79%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7037	70.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8034	80.34%
P-glycoprotein inhibitior	-	0.8789	87.89%
P-glycoprotein substrate	+	0.6553	65.53%
CYP3A4 substrate	+	0.6218	62.18%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	+	0.5523	55.23%
CYP3A4 inhibition	-	0.7380	73.80%
CYP2C9 inhibition	-	0.8931	89.31%
CYP2C19 inhibition	-	0.8224	82.24%
CYP2D6 inhibition	+	0.5396	53.96%
CYP1A2 inhibition	-	0.6651	66.51%
CYP2C8 inhibition	-	0.8115	81.15%
CYP inhibitory promiscuity	-	0.7525	75.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9986	99.86%
Skin irritation	-	0.7433	74.33%
Skin corrosion	-	0.8749	87.49%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9007	90.07%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8367	83.67%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6562	65.62%
Acute Oral Toxicity (c)	III	0.5168	51.68%
Estrogen receptor binding	+	0.6656	66.56%
Androgen receptor binding	+	0.7051	70.51%
Thyroid receptor binding	+	0.6250	62.50%
Glucocorticoid receptor binding	-	0.7798	77.98%
Aromatase binding	+	0.6599	65.99%
PPAR gamma	-	0.4906	49.06%
Honey bee toxicity	-	0.7941	79.41%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7807	78.07%

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	97.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.39%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.91%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.52%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

• Strychnos panganensis

Cross-Links

• PubChem: 162878108
• LOTUS: LTS0189420
• wikiData: Q105225526