1-Methyl-6-oxo-1,3,4,5-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde

Details

• Internal ID: 45c5cc88-99eb-4dcf-a713-3e33344239f1
• Taxonomy: Organoheterocyclic compounds > Pyrans
• IUPAC Name: 1-methyl-6-oxo-1,3,4,5-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
• SMILES (Canonical): CC1C2=C(CCO1)C(C(=O)N=C2)C=O
• SMILES (Isomeric): CC1C2=C(CCO1)C(C(=O)N=C2)C=O
• InChI: InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6,9H,2-3H2,1H3
• InChI Key: MBYZKNWOAOHALV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₃
• Molecular Weight: 193.20 g/mol
• Exact Mass: 193.07389321 g/mol
• Topological Polar Surface Area (TPSA): 55.70 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 3
• 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	+	0.9956	99.56%
Caco-2	-	0.7718	77.18%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7838	78.38%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9338	93.38%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9611	96.11%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.8935	89.35%
CYP3A4 substrate	-	0.5618	56.18%
CYP2C9 substrate	-	0.6173	61.73%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.9458	94.58%
CYP2C9 inhibition	-	0.7915	79.15%
CYP2C19 inhibition	-	0.7040	70.40%
CYP2D6 inhibition	-	0.9281	92.81%
CYP1A2 inhibition	+	0.5470	54.70%
CYP2C8 inhibition	-	0.8987	89.87%
CYP inhibitory promiscuity	-	0.8681	86.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5072	50.72%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.5827	58.27%
Skin irritation	-	0.7263	72.63%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7759	77.59%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4637	46.37%
Acute Oral Toxicity (c)	III	0.5696	56.96%
Estrogen receptor binding	-	0.6679	66.79%
Androgen receptor binding	-	0.7879	78.79%
Thyroid receptor binding	-	0.6904	69.04%
Glucocorticoid receptor binding	-	0.6863	68.63%
Aromatase binding	-	0.7020	70.20%
PPAR gamma	-	0.7752	77.52%
Honey bee toxicity	-	0.9071	90.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6051	60.51%

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	92.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.62%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	86.65%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.29%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.80%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.18%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.92%	90.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.75%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.63%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.57%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.08%	91.11%

Plants that contains it

• Gentiana crassa subsp. rigescens
• Gentiana crassicaulis
• Gentiana dahurica
• Gentiana macrophylla
• Gentiana scabra
• Gentiana straminea
• Trigonella foenum-graecum

Cross-Links

• PubChem: 5317557
• NPASS: NPC255885