7-Methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carbaldehyde

Details

• Internal ID: bdcf3ed5-ea4d-42ec-8a84-9e96ee59c3d6
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 7-methoxy-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carbaldehyde
• InChI: InChI=1S/C13H14N2O2/c1-17-9-2-3-10-11-4-5-14-7-13(11)15(8-16)12(10)6-9/h2-3,6,8,14H,4-5,7H2,1H3
• InChI Key: LIOACHGLIRJXPY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₂
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.105527694 g/mol
• Topological Polar Surface Area (TPSA): 43.30 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8101	81.01%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5437	54.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9397	93.97%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.8103	81.03%
P-glycoprotein inhibitior	-	0.9012	90.12%
P-glycoprotein substrate	-	0.6469	64.69%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.6832	68.32%
CYP3A4 inhibition	-	0.6728	67.28%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.7990	79.90%
CYP2D6 inhibition	+	0.5636	56.36%
CYP1A2 inhibition	+	0.7979	79.79%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	+	0.7810	78.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6718	67.18%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.6606	66.06%
Skin irritation	-	0.7711	77.11%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6457	64.57%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9100	91.00%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8074	80.74%
Acute Oral Toxicity (c)	III	0.5775	57.75%
Estrogen receptor binding	-	0.6498	64.98%
Androgen receptor binding	-	0.5569	55.69%
Thyroid receptor binding	+	0.5821	58.21%
Glucocorticoid receptor binding	-	0.4810	48.10%
Aromatase binding	+	0.6677	66.77%
PPAR gamma	+	0.5805	58.05%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.7164	71.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.53%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.99%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.36%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.47%	93.40%
CHEMBL4208	P20618	Proteasome component C5	92.39%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.44%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL228	P31645	Serotonin transporter	87.56%	95.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.94%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.89%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.91%	89.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.60%	93.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.53%	91.00%
CHEMBL2535	P11166	Glucose transporter	80.46%	98.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.24%	85.30%

Plants that contains it

• Peganum harmala

Cross-Links

• PubChem: 14106930
• LOTUS: LTS0100922
• wikiData: Q105152308