methyl (13E)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate

Details

• Internal ID: ff8ac979-9159-4a0a-a576-d7e13a3b71ac
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: methyl (13E)-13-ethylidene-15-oxido-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-3,5,7,9-tetraene-18-carboxylate
• InChI: InChI=1S/C20H22N2O3/c1-3-12-11-22(24)9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)25-2/h3-7,13-14,17H,8-11H2,1-2H3/b12-3-
• InChI Key: COUJWKCJIAEHCD-BASWHVEKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₃
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.16304257 g/mol
• Topological Polar Surface Area (TPSA): 56.70 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 4
• 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	-	0.6320	63.20%
Caco-2	+	0.6639	66.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5741	57.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6405	64.05%
P-glycoprotein inhibitior	-	0.6060	60.60%
P-glycoprotein substrate	+	0.5523	55.23%
CYP3A4 substrate	+	0.6594	65.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.8571	85.71%
CYP2C9 inhibition	-	0.8105	81.05%
CYP2C19 inhibition	-	0.7768	77.68%
CYP2D6 inhibition	-	0.7950	79.50%
CYP1A2 inhibition	-	0.7593	75.93%
CYP2C8 inhibition	+	0.6199	61.99%
CYP inhibitory promiscuity	-	0.9004	90.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5270	52.70%
Eye corrosion	-	0.9763	97.63%
Eye irritation	-	0.9725	97.25%
Skin irritation	-	0.7504	75.04%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3664	36.64%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5459	54.59%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5889	58.89%
Acute Oral Toxicity (c)	III	0.6108	61.08%
Estrogen receptor binding	-	0.5233	52.33%
Androgen receptor binding	+	0.6696	66.96%
Thyroid receptor binding	-	0.4922	49.22%
Glucocorticoid receptor binding	+	0.6497	64.97%
Aromatase binding	-	0.6148	61.48%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.6657	66.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8855	88.55%

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	96.32%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	92.98%	97.53%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.77%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.48%	91.24%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.18%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.32%	96.90%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 101407506
• LOTUS: LTS0137941
• wikiData: Q104967302