[(1R)-2-formyl-3,4,4-trimethylcyclohexa-2,5-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate

Details

• Internal ID: 347a3c5d-29e9-4c79-a65c-071d213b2b32
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1R)-2-formyl-3,4,4-trimethylcyclohexa-2,5-dien-1-yl] (E)-4-hydroxy-3-methylbut-2-enoate
• InChI: InChI=1S/C15H20O4/c1-10(8-16)7-14(18)19-13-5-6-15(3,4)11(2)12(13)9-17/h5-7,9,13,16H,8H2,1-4H3/b10-7+/t13-/m1/s1
• InChI Key: BPLZKDZRFJFGCI-UTSBKAFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	+	0.7727	77.27%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8553	85.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8801	88.01%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6220	62.20%
P-glycoprotein inhibitior	-	0.9014	90.14%
P-glycoprotein substrate	-	0.7596	75.96%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9044	90.44%
CYP3A4 inhibition	-	0.8427	84.27%
CYP2C9 inhibition	-	0.7429	74.29%
CYP2C19 inhibition	-	0.7626	76.26%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.8128	81.28%
CYP2C8 inhibition	-	0.8058	80.58%
CYP inhibitory promiscuity	-	0.8780	87.80%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6443	64.43%
Carcinogenicity (trinary)	Non-required	0.5917	59.17%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8223	82.23%
Skin irritation	-	0.6912	69.12%
Skin corrosion	-	0.9754	97.54%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6405	64.05%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5816	58.16%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5581	55.81%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	-	0.6140	61.40%
Androgen receptor binding	-	0.6254	62.54%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	-	0.5531	55.31%
Aromatase binding	+	0.7479	74.79%
PPAR gamma	+	0.6509	65.09%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9691	96.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.45%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.87%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.92%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.78%	98.95%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.04%	96.47%

Plants that contains it

• Piqueria trinervia

Cross-Links

• PubChem: 163185106
• LOTUS: LTS0249214
• wikiData: Q104943088