2-(4,8-Dimethylnona-1,3,7-trienyl)-2,5-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]quinolin-6-ium

Details

• Internal ID: 24c80e4b-cad7-4665-ad63-bbcd6b3f8e1e
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
• IUPAC Name: 2-(4,8-dimethylnona-1,3,7-trienyl)-2,5-dimethyl-6-oxido-3,4-dihydropyrano[3,2-c]quinolin-6-ium
• InChI: InChI=1S/C25H31NO2/c1-18(2)10-8-11-19(3)12-9-16-25(5)17-15-21-20(4)26(27)23-14-7-6-13-22(23)24(21)28-25/h6-7,9-10,12-14,16H,8,11,15,17H2,1-5H3
• InChI Key: HODHQIQQMKMGRR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₂
• Molecular Weight: 377.50 g/mol
• Exact Mass: 377.235479232 g/mol
• Topological Polar Surface Area (TPSA): 34.70 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9645	96.45%
Caco-2	+	0.5376	53.76%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9654	96.54%
P-glycoprotein inhibitior	+	0.8153	81.53%
P-glycoprotein substrate	-	0.7205	72.05%
CYP3A4 substrate	+	0.6813	68.13%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.7161	71.61%
CYP2C9 inhibition	-	0.7439	74.39%
CYP2C19 inhibition	-	0.5958	59.58%
CYP2D6 inhibition	-	0.7915	79.15%
CYP1A2 inhibition	-	0.5549	55.49%
CYP2C8 inhibition	+	0.6356	63.56%
CYP inhibitory promiscuity	+	0.6023	60.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4573	45.73%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.5070	50.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9037	90.37%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5683	56.83%
skin sensitisation	-	0.7744	77.44%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6928	69.28%
Nephrotoxicity	-	0.5794	57.94%
Acute Oral Toxicity (c)	III	0.6289	62.89%
Estrogen receptor binding	+	0.8599	85.99%
Androgen receptor binding	+	0.6090	60.90%
Thyroid receptor binding	+	0.8104	81.04%
Glucocorticoid receptor binding	+	0.7555	75.55%
Aromatase binding	+	0.8113	81.13%
PPAR gamma	+	0.8211	82.11%
Honey bee toxicity	-	0.7682	76.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9356	93.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.06%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.28%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	89.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.28%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.97%	85.30%
CHEMBL2039	P27338	Monoamine oxidase B	87.24%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.10%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.42%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.10%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192249
• LOTUS: LTS0023014
• wikiData: Q105109893