[(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate

Details

• Internal ID: e73cee7c-0574-4aea-8d70-77efe3d63e65
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2E)-3,7-dimethyl-4-oxoocta-2,6-dienyl] acetate
• InChI: InChI=1S/C12H18O3/c1-9(2)5-6-12(14)10(3)7-8-15-11(4)13/h5,7H,6,8H2,1-4H3/b10-7+
• InChI Key: UBGDUCGBGYILTH-JXMROGBWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7656	76.56%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8965	89.65%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9381	93.81%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6389	63.89%
P-glycoprotein inhibitior	-	0.9482	94.82%
P-glycoprotein substrate	-	0.9778	97.78%
CYP3A4 substrate	-	0.6152	61.52%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.9001	90.01%
CYP3A4 inhibition	-	0.9383	93.83%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.8097	80.97%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.8326	83.26%
CYP2C8 inhibition	-	0.9790	97.90%
CYP inhibitory promiscuity	-	0.7154	71.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5034	50.34%
Carcinogenicity (trinary)	Non-required	0.6540	65.40%
Eye corrosion	+	0.6086	60.86%
Eye irritation	+	0.9664	96.64%
Skin irritation	+	0.5698	56.98%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6795	67.95%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.6410	64.10%
skin sensitisation	+	0.6533	65.33%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7669	76.69%
Acute Oral Toxicity (c)	III	0.6913	69.13%
Estrogen receptor binding	-	0.8482	84.82%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	-	0.8930	89.30%
Glucocorticoid receptor binding	-	0.8440	84.40%
Aromatase binding	-	0.7383	73.83%
PPAR gamma	-	0.7797	77.97%
Honey bee toxicity	-	0.8728	87.28%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.9405	94.05%

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	93.69%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.74%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.19%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.11%	99.17%

Plants that contains it

• Artemisia salsoloides

Cross-Links

• PubChem: 15139932
• LOTUS: LTS0261671
• wikiData: Q105269277