6-(3,7-dimethylocta-2,5-dienyl)-3-hydroxy-3-methyl-5-propyl-1H-pyridine-2,4-dione

Details

• Internal ID: 80307d75-1ae5-4a15-a435-a0bfd566c540
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 6-(3,7-dimethylocta-2,5-dienyl)-3-hydroxy-3-methyl-5-propyl-1H-pyridine-2,4-dione
• InChI: InChI=1S/C19H29NO3/c1-6-8-15-16(20-18(22)19(5,23)17(15)21)12-11-14(4)10-7-9-13(2)3/h7,9,11,13,23H,6,8,10,12H2,1-5H3,(H,20,22)
• InChI Key: CFXXCKIWSIISPX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₉NO₃
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.21474379 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	+	0.6043	60.43%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8160	81.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5862	58.62%
P-glycoprotein inhibitior	-	0.7793	77.93%
P-glycoprotein substrate	-	0.7178	71.78%
CYP3A4 substrate	+	0.5069	50.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9047	90.47%
CYP3A4 inhibition	-	0.7764	77.64%
CYP2C9 inhibition	-	0.7220	72.20%
CYP2C19 inhibition	-	0.7225	72.25%
CYP2D6 inhibition	-	0.8901	89.01%
CYP1A2 inhibition	-	0.8170	81.70%
CYP2C8 inhibition	-	0.8374	83.74%
CYP inhibitory promiscuity	-	0.7531	75.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9308	93.08%
Skin irritation	-	0.7284	72.84%
Skin corrosion	-	0.9148	91.48%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3605	36.05%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8092	80.92%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6484	64.84%
Acute Oral Toxicity (c)	III	0.5791	57.91%
Estrogen receptor binding	-	0.5619	56.19%
Androgen receptor binding	-	0.6928	69.28%
Thyroid receptor binding	+	0.6670	66.70%
Glucocorticoid receptor binding	-	0.4913	49.13%
Aromatase binding	-	0.5053	50.53%
PPAR gamma	+	0.6715	67.15%
Honey bee toxicity	-	0.8673	86.73%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8803	88.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.82%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.30%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	90.24%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.03%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.72%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.46%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.30%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.42%	98.75%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.10%	80.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.55%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75030564
• LOTUS: LTS0210667
• wikiData: Q104086412