APE Ec

Details

• Internal ID: ff2d1525-9a00-4e34-8688-3aec4bdae22f
• Taxonomy: Benzenoids > Phenols > Cresols > Ortho cresols
• IUPAC Name: methyl (2E,4E,6E,8E,10E,12E)-13-(4-hydroxy-3-methylphenyl)trideca-2,4,6,8,10,12-hexaenoate
• InChI: InChI=1S/C21H22O3/c1-18-17-19(15-16-20(18)22)13-11-9-7-5-3-4-6-8-10-12-14-21(23)24-2/h3-17,22H,1-2H3/b5-3+,6-4+,9-7+,10-8+,13-11+,14-12+
• InChI Key: VKZWYFNUVFKUIX-PXNMIUTMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₃
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 4.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.6597	65.97%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9246	92.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9481	94.81%
OATP1B3 inhibitior	+	0.9852	98.52%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7933	79.33%
P-glycoprotein inhibitior	-	0.5753	57.53%
P-glycoprotein substrate	-	0.9477	94.77%
CYP3A4 substrate	-	0.5466	54.66%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.9094	90.94%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.8427	84.27%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.7618	76.18%
CYP2C8 inhibition	-	0.5893	58.93%
CYP inhibitory promiscuity	-	0.7928	79.28%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6551	65.51%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	+	0.6352	63.52%
Eye irritation	-	0.5778	57.78%
Skin irritation	+	0.8070	80.70%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7526	75.26%
Micronuclear	-	0.5393	53.93%
Hepatotoxicity	+	0.5673	56.73%
skin sensitisation	-	0.7983	79.83%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	-	0.6503	65.03%
Acute Oral Toxicity (c)	III	0.8598	85.98%
Estrogen receptor binding	+	0.8789	87.89%
Androgen receptor binding	+	0.8842	88.42%
Thyroid receptor binding	+	0.5998	59.98%
Glucocorticoid receptor binding	+	0.7735	77.35%
Aromatase binding	+	0.7832	78.32%
PPAR gamma	+	0.7298	72.98%
Honey bee toxicity	-	0.9448	94.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9673	96.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.13%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.04%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.61%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.95%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	88.35%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.93%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.55%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.10%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.92%	99.15%
CHEMBL3194	P02766	Transthyretin	83.49%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.92%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720563
• LOTUS: LTS0233054
• wikiData: Q105288227