Koniamborine

Details

• Internal ID: 43e14727-455e-4188-86b1-452103458066
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles
• IUPAC Name: 7-methoxy-5-methylpyrano[3,2-b]indol-4-one
• SMILES (Canonical): CN1C2=C(C=CC(=C2)OC)C3=C1C(=O)C=CO3
• SMILES (Isomeric): CN1C2=C(C=CC(=C2)OC)C3=C1C(=O)C=CO3
• InChI: InChI=1S/C13H11NO3/c1-14-10-7-8(16-2)3-4-9(10)13-12(14)11(15)5-6-17-13/h3-7H,1-2H3
• InChI Key: MHWZBYSZMPRYHU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁NO₃
• Molecular Weight: 229.23 g/mol
• Exact Mass: 229.07389321 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• CHEMBL486605
• 7-methoxy-5-methylpyrano[3,2-b]indol-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.8441	84.41%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6270	62.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9498	94.98%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8598	85.98%
BSEP inhibitior	-	0.5549	55.49%
P-glycoprotein inhibitior	-	0.8366	83.66%
P-glycoprotein substrate	-	0.8617	86.17%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	+	0.6689	66.89%
CYP2C9 inhibition	-	0.8675	86.75%
CYP2C19 inhibition	+	0.8008	80.08%
CYP2D6 inhibition	-	0.7711	77.11%
CYP1A2 inhibition	+	0.9612	96.12%
CYP2C8 inhibition	-	0.8357	83.57%
CYP inhibitory promiscuity	+	0.6948	69.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Warning	0.3875	38.75%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.5440	54.40%
Skin irritation	-	0.8349	83.49%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4903	49.03%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5204	52.04%
skin sensitisation	-	0.9059	90.59%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6427	64.27%
Acute Oral Toxicity (c)	III	0.7430	74.30%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.7590	75.90%
Thyroid receptor binding	+	0.6651	66.51%
Glucocorticoid receptor binding	+	0.7496	74.96%
Aromatase binding	+	0.7571	75.71%
PPAR gamma	-	0.5955	59.55%
Honey bee toxicity	-	0.9314	93.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.6322	63.22%

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	96.57%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.74%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.47%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.95%	93.99%
CHEMBL1951	P21397	Monoamine oxidase A	88.51%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.26%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.96%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.36%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.03%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.51%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.61%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.23%	86.92%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.00%	92.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.96%	99.15%

Plants that contains it

• Boronia koniambiensis

Cross-Links

• PubChem: 11345225
• NPASS: NPC146418
• ChEMBL: CHEMBL486605
• LOTUS: LTS0046492
• wikiData: Q105164334