CID 162993971

Details

• Internal ID: e916aafa-cf80-4198-b37f-7aa903244c77
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: 4-hydroxy-5-(4-hydroxyphenyl)-3-(6,8,10-trimethyldodeca-2,4,6-trienoyl)-1H-pyridin-2-one
• InChI: InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)
• InChI Key: GBZJQQUISHXMFL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₁NO₄
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.22530847 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	-	0.6045	60.45%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5475	54.75%
OATP2B1 inhibitior	-	0.7172	71.72%
OATP1B1 inhibitior	+	0.7477	74.77%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9528	95.28%
P-glycoprotein inhibitior	+	0.6582	65.82%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5842	58.42%
CYP2C9 substrate	+	0.7887	78.87%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.5984	59.84%
CYP2C9 inhibition	-	0.5093	50.93%
CYP2C19 inhibition	+	0.6096	60.96%
CYP2D6 inhibition	-	0.8604	86.04%
CYP1A2 inhibition	+	0.6080	60.80%
CYP2C8 inhibition	+	0.5090	50.90%
CYP inhibitory promiscuity	+	0.6233	62.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5862	58.62%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9165	91.65%
Skin irritation	-	0.8242	82.42%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8595	85.95%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5826	58.26%
skin sensitisation	-	0.8322	83.22%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8346	83.46%
Acute Oral Toxicity (c)	III	0.5564	55.64%
Estrogen receptor binding	+	0.6890	68.90%
Androgen receptor binding	+	0.8627	86.27%
Thyroid receptor binding	+	0.6469	64.69%
Glucocorticoid receptor binding	+	0.6756	67.56%
Aromatase binding	-	0.5262	52.62%
PPAR gamma	+	0.8211	82.11%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.04%	83.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.79%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	92.53%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.50%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.45%	95.64%
CHEMBL268	P43235	Cathepsin K	89.58%	96.85%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.71%	97.28%
CHEMBL2996	Q05655	Protein kinase C delta	88.00%	97.79%
CHEMBL255	P29275	Adenosine A2b receptor	87.20%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.39%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.88%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162993971
• LOTUS: LTS0000884
• wikiData: Q104167034