Isooncodine

Details

• Internal ID: b43df5ff-34cc-4f9c-94bd-aeab2e44fcf1
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 7-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one
• SMILES (Canonical): CC1=C2C(=NC=C1)C3=CC(=C(C=C3C2=O)O)OC
• SMILES (Isomeric): CC1=C2C(=NC=C1)C3=CC(=C(C=C3C2=O)O)OC
• InChI: InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-6-11(18-2)10(16)5-9(8)14(17)12(7)13/h3-6,16H,1-2H3
• InChI Key: ZGTNOBINDHBZID-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₃
• Molecular Weight: 241.24 g/mol
• Exact Mass: 241.07389321 g/mol
• Topological Polar Surface Area (TPSA): 59.40 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 122890-43-1
• FJ5C9B526C
• 5H-Indeno(1,2-b)pyridin-5-one, 7-hydroxy-8-methoxy-4-methyl-
• 5H-Indeno[1,2-b]pyridin-5-one, 7-hydroxy-8-methoxy-4-methyl-
• UNII-FJ5C9B526C
• CHEMBL465438
• 8-methoxy-4-methyl-1H-indeno[1,2-b]pyridine-5,7-dione
• DTXSID80924311
• Q15426259
• 7-hydroxy-8-methoxy-4-methylindeno[1,2-b]pyridin-5-one
• 7-Hydroxy-8-methoxy-4-methyl-5H-indeno[1,2-b]pyridin-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	-	0.5620	56.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8412	84.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9618	96.18%
OATP1B3 inhibitior	+	0.9726	97.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7823	78.23%
P-glycoprotein inhibitior	-	0.9011	90.11%
P-glycoprotein substrate	-	0.8554	85.54%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8318	83.18%
CYP3A4 inhibition	+	0.7077	70.77%
CYP2C9 inhibition	-	0.7851	78.51%
CYP2C19 inhibition	+	0.6978	69.78%
CYP2D6 inhibition	+	0.5523	55.23%
CYP1A2 inhibition	+	0.8226	82.26%
CYP2C8 inhibition	+	0.5825	58.25%
CYP inhibitory promiscuity	+	0.5508	55.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9710	97.10%
Carcinogenicity (trinary)	Non-required	0.4926	49.26%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.6655	66.55%
Skin irritation	-	0.7676	76.76%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5929	59.29%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7598	75.98%
Acute Oral Toxicity (c)	III	0.6072	60.72%
Estrogen receptor binding	+	0.8200	82.00%
Androgen receptor binding	-	0.6382	63.82%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.8715	87.15%
Aromatase binding	+	0.8653	86.53%
PPAR gamma	+	0.6340	63.40%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	-	0.5472	54.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.61%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.68%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.38%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	90.73%	86.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.27%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.18%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.09%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.02%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.77%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.27%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.19%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.59%	93.65%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.29%	90.24%
CHEMBL2535	P11166	Glucose transporter	84.70%	98.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.12%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.54%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	83.12%	93.31%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.02%	96.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.81%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.57%	94.42%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.39%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

• Miliusa horsfieldii

Cross-Links

• PubChem: 129790
• LOTUS: LTS0188233
• wikiData: Q105375430