[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate

Details

• Internal ID: 9b0a70e3-b2e7-4d22-a79b-a247903000db
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
• InChI: InChI=1S/C20H34O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,15,18H,7-8,11-14H2,1-6H3/b19-15+/t18-/m0/s1
• InChI Key: KOTJSBCCZGEHBD-CMAIMYMYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8525	85.25%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6356	63.56%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.8727	87.27%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6661	66.61%
P-glycoprotein inhibitior	-	0.6438	64.38%
P-glycoprotein substrate	-	0.8789	87.89%
CYP3A4 substrate	+	0.5082	50.82%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9134	91.34%
CYP3A4 inhibition	-	0.9476	94.76%
CYP2C9 inhibition	-	0.9170	91.70%
CYP2C19 inhibition	-	0.8966	89.66%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.7506	75.06%
CYP2C8 inhibition	-	0.9708	97.08%
CYP inhibitory promiscuity	-	0.7726	77.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5357	53.57%
Eye corrosion	+	0.7683	76.83%
Eye irritation	-	0.7065	70.65%
Skin irritation	+	0.7332	73.32%
Skin corrosion	-	0.9929	99.29%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8450	84.50%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5418	54.18%
Acute Oral Toxicity (c)	III	0.5637	56.37%
Estrogen receptor binding	-	0.6665	66.65%
Androgen receptor binding	-	0.5262	52.62%
Thyroid receptor binding	+	0.6541	65.41%
Glucocorticoid receptor binding	-	0.6020	60.20%
Aromatase binding	-	0.7640	76.40%
PPAR gamma	-	0.5793	57.93%
Honey bee toxicity	-	0.8635	86.35%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.21%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	86.38%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.32%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.47%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.51%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.25%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.49%	90.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.65%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	81.47%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162892777
• LOTUS: LTS0118136
• wikiData: Q105143989