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

Details

• Internal ID: e1f42ec1-60fd-4ab7-8d1e-79f01853f000
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(1S)-2-formyl-3,4,4-trimethylcyclohexa-2,5-dien-1-yl] 3-methylbut-2-enoate
• InChI: InChI=1S/C15H20O3/c1-10(2)8-14(17)18-13-6-7-15(4,5)11(3)12(13)9-16/h6-9,13H,1-5H3/t13-/m0/s1
• InChI Key: LZMZVDLUOSOAIX-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7747	77.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8849	88.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7411	74.11%
P-glycoprotein inhibitior	-	0.8807	88.07%
P-glycoprotein substrate	-	0.8401	84.01%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.9077	90.77%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.8566	85.66%
CYP2C19 inhibition	-	0.6875	68.75%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8388	83.88%
CYP2C8 inhibition	-	0.8158	81.58%
CYP inhibitory promiscuity	-	0.7544	75.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5987	59.87%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	-	0.7727	77.27%
Eye irritation	-	0.5461	54.61%
Skin irritation	-	0.5212	52.12%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4591	45.91%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.7840	78.40%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5167	51.67%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	-	0.6121	61.21%
Androgen receptor binding	-	0.6725	67.25%
Thyroid receptor binding	+	0.5751	57.51%
Glucocorticoid receptor binding	-	0.7893	78.93%
Aromatase binding	+	0.7757	77.57%
PPAR gamma	+	0.5261	52.61%
Honey bee toxicity	-	0.6842	68.42%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9772	97.72%

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	94.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.46%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.18%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.57%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.00%	91.07%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.53%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.22%	91.11%

Plants that contains it

• Piqueria trinervia

Cross-Links

• PubChem: 163191129
• LOTUS: LTS0035835
• wikiData: Q105160014