Sch 419560

Details

• Internal ID: c3c2ecd5-e836-4673-a321-2dbe64fb1ffd
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-heptyl-3-hexyl-4-hydroxypyran-2-one
• InChI: InChI=1S/C18H30O3/c1-3-5-7-9-10-12-15-14-17(19)16(18(20)21-15)13-11-8-6-4-2/h14,19H,3-13H2,1-2H3
• InChI Key: SJGBVXPXTMNDDG-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• Pseudopyronines B
• 420782-01-0
• 6-Heptyl-3-hexyl-4-hydroxy-2H-pyran-2-one
• 6-heptyl-3-hexyl-4-hydroxyl-2h-pyran-2-one
• SCHEMBL17867169
• DTXSID10716145
• Sch 419560
• BDBM50401027

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.8943	89.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7598	75.98%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.8476	84.76%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6386	63.86%
P-glycoprotein inhibitior	-	0.8231	82.31%
P-glycoprotein substrate	-	0.8834	88.34%
CYP3A4 substrate	-	0.5752	57.52%
CYP2C9 substrate	+	0.7031	70.31%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.6481	64.81%
CYP2C9 inhibition	-	0.7509	75.09%
CYP2C19 inhibition	+	0.5254	52.54%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.6804	68.04%
CYP2C8 inhibition	-	0.7452	74.52%
CYP inhibitory promiscuity	-	0.8527	85.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8715	87.15%
Carcinogenicity (trinary)	Non-required	0.6985	69.85%
Eye corrosion	-	0.9664	96.64%
Eye irritation	+	0.9227	92.27%
Skin irritation	-	0.6528	65.28%
Skin corrosion	-	0.8133	81.33%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7403	74.03%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5694	56.94%
skin sensitisation	-	0.6461	64.61%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.7240	72.40%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	-	0.6417	64.17%
Androgen receptor binding	+	0.5817	58.17%
Thyroid receptor binding	-	0.5549	55.49%
Glucocorticoid receptor binding	-	0.5254	52.54%
Aromatase binding	-	0.8266	82.66%
PPAR gamma	+	0.9082	90.82%
Honey bee toxicity	-	0.9880	98.80%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7675	76.75%
Fish aquatic toxicity	+	0.9845	98.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.49%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.38%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	96.00%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.82%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.73%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.64%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.23%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.73%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.57%	93.65%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.20%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54710733
• LOTUS: LTS0017980
• wikiData: Q77278462