3,7,11,15-Tetramethylhexadec-2-enyl 3,7,11,15-tetramethylhexadec-2-enoate

Details

• Internal ID: dec2f447-18bc-4029-93df-aeb0c4778aa4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadec-2-enyl 3,7,11,15-tetramethylhexadec-2-enoate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C=C(C)CCCC(C)CCCC(C)CCCC(C)C)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C=C(C)CCCC(C)CCCC(C)CCCC(C)C)C
• InChI: InChI=1S/C40H76O2/c1-32(2)17-11-19-34(5)21-13-23-36(7)25-15-27-38(9)29-30-42-40(41)31-39(10)28-16-26-37(8)24-14-22-35(6)20-12-18-33(3)4/h29,31-37H,11-28,30H2,1-10H3
• InChI Key: XMRPKMHVDLXNMJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₆O₂
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.58453166 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.40
• Atomic LogP (AlogP): 13.30
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	-	0.7720	77.20%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	0.5708	57.08%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9751	97.51%
P-glycoprotein inhibitior	+	0.7210	72.10%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	+	0.5144	51.44%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9134	91.34%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8935	89.35%
CYP2C19 inhibition	-	0.8874	88.74%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.7663	76.63%
CYP2C8 inhibition	-	0.9270	92.70%
CYP inhibitory promiscuity	-	0.7180	71.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	+	0.7105	71.05%
Eye irritation	-	0.8181	81.81%
Skin irritation	+	0.8399	83.99%
Skin corrosion	-	0.9912	99.12%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6989	69.89%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.5505	55.05%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6914	69.14%
Acute Oral Toxicity (c)	III	0.5909	59.09%
Estrogen receptor binding	+	0.6707	67.07%
Androgen receptor binding	-	0.5706	57.06%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	-	0.4689	46.89%
Aromatase binding	-	0.5207	52.07%
PPAR gamma	+	0.5170	51.70%
Honey bee toxicity	-	0.9222	92.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.9912	99.12%

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	93.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.82%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.28%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	90.20%	92.51%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.50%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.81%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.17%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.68%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.39%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.35%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.09%	100.00%

Plants that contains it

• Azolla nilotica

Cross-Links

• PubChem: 162921876
• LOTUS: LTS0118990
• wikiData: Q105331390