Decarestrictine J

Details

• Internal ID: 1327377b-4c73-4017-9e02-738318f1991a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds
• IUPAC Name: (8R,10R)-8-hydroxy-10-methyloxecane-2,4-dione
• SMILES (Canonical): CC1CC(CCCC(=O)CC(=O)O1)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CCCC(=O)CC(=O)O1)O
• InChI: InChI=1S/C10H16O4/c1-7-5-8(11)3-2-4-9(12)6-10(13)14-7/h7-8,11H,2-6H2,1H3/t7-,8-/m1/s1
• InChI Key: CFFWJDRYTUTBMI-HTQZYQBOSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• decarestrictin J
• CHEMBL468861
• DTXSID701037433
• 144161-44-4
• Q57418243

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9349	93.49%
Caco-2	+	0.6930	69.30%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7790	77.90%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9134	91.34%
OATP1B3 inhibitior	+	0.9552	95.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	-	0.9454	94.54%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9450	94.50%
CYP3A4 substrate	-	0.5660	56.60%
CYP2C9 substrate	-	0.5995	59.95%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.8429	84.29%
CYP2C9 inhibition	-	0.9297	92.97%
CYP2C19 inhibition	-	0.9107	91.07%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.7516	75.16%
CYP2C8 inhibition	-	0.9666	96.66%
CYP inhibitory promiscuity	-	0.9952	99.52%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6778	67.78%
Eye corrosion	-	0.8433	84.33%
Eye irritation	+	0.9162	91.62%
Skin irritation	-	0.5461	54.61%
Skin corrosion	-	0.7891	78.91%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7204	72.04%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5144	51.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5153	51.53%
Acute Oral Toxicity (c)	III	0.6672	66.72%
Estrogen receptor binding	-	0.8452	84.52%
Androgen receptor binding	-	0.9072	90.72%
Thyroid receptor binding	-	0.7463	74.63%
Glucocorticoid receptor binding	+	0.5476	54.76%
Aromatase binding	-	0.9158	91.58%
PPAR gamma	-	0.8229	82.29%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6639	66.39%

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	92.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.89%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.59%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.58%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.72%	98.46%
CHEMBL2581	P07339	Cathepsin D	82.77%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.79%	93.04%
CHEMBL1951	P21397	Monoamine oxidase A	81.64%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.90%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10081493
• LOTUS: LTS0166678
• wikiData: Q57418243