2-Hydroxy-1-(16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl)ethanone

Details

• Internal ID: 1affb95d-ef93-4d39-908b-def7f96051c3
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: 2-hydroxy-1-(16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.04,12.04,20.05,10.013,18]henicosa-5,7,9-trien-11-yl)ethanone
• InChI: InChI=1S/C21H26N2O3/c1-12-14-9-22-7-6-21-16-4-2-3-5-17(16)23(19(25)10-24)20(21)15(11-26-12)13(14)8-18(21)22/h2-5,12-15,18,20,24H,6-11H2,1H3
• InChI Key: OFRNYTYFWBPXRC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₃
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.19434270 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	+	0.8496	84.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5736	57.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.8852	88.52%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5756	57.56%
P-glycoprotein inhibitior	-	0.6937	69.37%
P-glycoprotein substrate	+	0.6453	64.53%
CYP3A4 substrate	+	0.6385	63.85%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.6565	65.65%
CYP3A4 inhibition	-	0.6505	65.05%
CYP2C9 inhibition	-	0.8212	82.12%
CYP2C19 inhibition	-	0.5429	54.29%
CYP2D6 inhibition	-	0.6747	67.47%
CYP1A2 inhibition	-	0.6421	64.21%
CYP2C8 inhibition	-	0.7357	73.57%
CYP inhibitory promiscuity	-	0.6670	66.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9797	97.97%
Skin irritation	-	0.8203	82.03%
Skin corrosion	-	0.9113	91.13%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7511	75.11%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5105	51.05%
skin sensitisation	-	0.8475	84.75%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8202	82.02%
Acute Oral Toxicity (c)	III	0.6485	64.85%
Estrogen receptor binding	+	0.6975	69.75%
Androgen receptor binding	+	0.7288	72.88%
Thyroid receptor binding	+	0.5902	59.02%
Glucocorticoid receptor binding	-	0.5398	53.98%
Aromatase binding	-	0.5213	52.13%
PPAR gamma	-	0.5352	53.52%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.5977	59.77%

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	98.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.08%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL5028	O14672	ADAM10	87.76%	97.50%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.17%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.48%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.68%	100.00%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 163090209
• LOTUS: LTS0204504
• wikiData: Q105191357