[(2Z,6E)-3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate

Details

• Internal ID: ec6a26d6-443e-4bd5-b65a-c5e5e26fb1b8
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2Z,6E)-3,7-dimethyl-8-(3-methylbutanoyloxy)octa-2,6-dienyl] 3-methylbutanoate
• InChI: InChI=1S/C20H34O4/c1-15(2)12-19(21)23-11-10-17(5)8-7-9-18(6)14-24-20(22)13-16(3)4/h9-10,15-16H,7-8,11-14H2,1-6H3/b17-10-,18-9+
• InChI Key: JEJKMYCLMRJPPT-HCKUEKJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9703	97.03%
Caco-2	+	0.7949	79.49%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7894	78.94%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9205	92.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8165	81.65%
P-glycoprotein inhibitior	-	0.5983	59.83%
P-glycoprotein substrate	-	0.8883	88.83%
CYP3A4 substrate	-	0.5289	52.89%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.8672	86.72%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8603	86.03%
CYP2C8 inhibition	-	0.9223	92.23%
CYP inhibitory promiscuity	-	0.8604	86.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.6114	61.14%
Eye corrosion	-	0.6125	61.25%
Eye irritation	-	0.7578	75.78%
Skin irritation	+	0.5077	50.77%
Skin corrosion	-	0.9903	99.03%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6943	69.43%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7093	70.93%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6342	63.42%
Acute Oral Toxicity (c)	IV	0.7822	78.22%
Estrogen receptor binding	-	0.6798	67.98%
Androgen receptor binding	-	0.7402	74.02%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5486	54.86%
Aromatase binding	-	0.6792	67.92%
PPAR gamma	-	0.6302	63.02%
Honey bee toxicity	-	0.8334	83.34%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9918	99.18%

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	94.12%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.79%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.55%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.76%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.03%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.90%	91.11%

Plants that contains it

• Artemisia siversiana

Cross-Links

• PubChem: 14057375
• LOTUS: LTS0100862
• wikiData: Q105126119