4-Methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate

Details

• Internal ID: a3077cb2-861e-4a67-94e1-d47de55db361
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methylpentyl 3-(4-hydroxycyclohexa-2,4-dien-1-yl)propanoate
• InChI: InChI=1S/C15H24O3/c1-12(2)4-3-11-18-15(17)10-7-13-5-8-14(16)9-6-13/h5,8-9,12-13,16H,3-4,6-7,10-11H2,1-2H3
• InChI Key: KPRHROAREBHTAT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.76
• 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	+	0.9965	99.65%
Caco-2	+	0.7087	70.87%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9113	91.13%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.5439	54.39%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.6225	62.25%
CYP3A4 substrate	+	0.5830	58.30%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8849	88.49%
CYP3A4 inhibition	-	0.8848	88.48%
CYP2C9 inhibition	-	0.8696	86.96%
CYP2C19 inhibition	-	0.8985	89.85%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	-	0.7350	73.50%
CYP2C8 inhibition	-	0.8667	86.67%
CYP inhibitory promiscuity	-	0.9006	90.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8850	88.50%
Carcinogenicity (trinary)	Non-required	0.6321	63.21%
Eye corrosion	-	0.9352	93.52%
Eye irritation	+	0.5706	57.06%
Skin irritation	-	0.8381	83.81%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7264	72.64%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.6535	65.35%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	-	0.7768	77.68%
Androgen receptor binding	-	0.7835	78.35%
Thyroid receptor binding	-	0.5997	59.97%
Glucocorticoid receptor binding	-	0.7277	72.77%
Aromatase binding	-	0.7579	75.79%
PPAR gamma	+	0.6551	65.51%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9855	98.55%

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	98.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.01%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.77%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.34%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.26%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.91%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.85%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	82.31%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.04%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.47%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.23%	93.56%

Plants that contains it

• Cheirolophus mauritanicus

Cross-Links

• PubChem: 162816947
• LOTUS: LTS0148884
• wikiData: Q105144346