3-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)propanoate

Details

• Internal ID: 6114eac5-4a09-40ec-ae5b-99b76391b797
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: 3-(2-methyl-9H-pyrido[3,4-b]indol-2-ium-1-yl)propanoate
• InChI: InChI=1S/C15H14N2O2/c1-17-9-8-11-10-4-2-3-5-12(10)16-15(11)13(17)6-7-14(18)19/h2-5,8-9H,6-7H2,1H3,(H,18,19)
• InChI Key: LMPHSWUZZZSQMC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄N₂O₂
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.105527694 g/mol
• Topological Polar Surface Area (TPSA): 59.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9505	95.05%
Caco-2	+	0.6891	68.91%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6981	69.81%
OATP2B1 inhibitior	-	0.7109	71.09%
OATP1B1 inhibitior	+	0.8657	86.57%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.5727	57.27%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.7658	76.58%
CYP3A4 substrate	+	0.5354	53.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8556	85.56%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.8014	80.14%
CYP2D6 inhibition	-	0.6792	67.92%
CYP1A2 inhibition	-	0.6936	69.36%
CYP2C8 inhibition	+	0.5286	52.86%
CYP inhibitory promiscuity	-	0.5409	54.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6544	65.44%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9798	97.98%
Skin irritation	-	0.7460	74.60%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	+	0.6056	60.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.5219	52.19%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5782	57.82%
skin sensitisation	-	0.8979	89.79%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7949	79.49%
Acute Oral Toxicity (c)	III	0.4536	45.36%
Estrogen receptor binding	+	0.9059	90.59%
Androgen receptor binding	+	0.6971	69.71%
Thyroid receptor binding	+	0.5431	54.31%
Glucocorticoid receptor binding	+	0.7640	76.40%
Aromatase binding	-	0.6097	60.97%
PPAR gamma	+	0.8369	83.69%
Honey bee toxicity	-	0.9190	91.90%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.6426	64.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	92.56%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.72%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	83.69%	97.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.98%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11470805
• LOTUS: LTS0129194
• wikiData: Q105154101