4-(2,9-Dihydroxy-5,7-dimethyl-4-oxodeca-5,7-dienyl)piperidine-2,6-dione

Details

• Internal ID: e8bbd290-bcea-4858-b579-bd2187744808
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinones > Piperidinediones
• IUPAC Name: 4-(2,9-dihydroxy-5,7-dimethyl-4-oxodeca-5,7-dienyl)piperidine-2,6-dione
• InChI: InChI=1S/C17H25NO5/c1-10(5-12(3)19)4-11(2)15(21)9-14(20)6-13-7-16(22)18-17(23)8-13/h4-5,12-14,19-20H,6-9H2,1-3H3,(H,18,22,23)
• InChI Key: TXVQYPQDJZPPHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₅
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.17327290 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9753	97.53%
Caco-2	-	0.6172	61.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7022	70.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6178	61.78%
P-glycoprotein inhibitior	-	0.8454	84.54%
P-glycoprotein substrate	-	0.6439	64.39%
CYP3A4 substrate	+	0.5332	53.32%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.8648	86.48%
CYP2C9 inhibition	-	0.8873	88.73%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	-	0.9271	92.71%
CYP2C8 inhibition	-	0.8978	89.78%
CYP inhibitory promiscuity	-	0.9557	95.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8566	85.66%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8902	89.02%
Skin irritation	-	0.7030	70.30%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6741	67.41%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6213	62.13%
skin sensitisation	-	0.8989	89.89%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6582	65.82%
Acute Oral Toxicity (c)	III	0.5220	52.20%
Estrogen receptor binding	+	0.6639	66.39%
Androgen receptor binding	-	0.5101	51.01%
Thyroid receptor binding	-	0.5375	53.75%
Glucocorticoid receptor binding	-	0.5444	54.44%
Aromatase binding	-	0.7211	72.11%
PPAR gamma	+	0.6773	67.73%
Honey bee toxicity	-	0.8821	88.21%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7619	76.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.84%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.12%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.72%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.21%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	85.46%	88.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.92%	85.11%
CHEMBL255	P29275	Adenosine A2b receptor	82.56%	98.59%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.39%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.53%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.87%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162941032
• LOTUS: LTS0136697
• wikiData: Q104197933