3,7,11,15-Tetramethylhexadecyl acetate

Details

• Internal ID: 6cdbecb7-261a-40cd-8dbe-f665d8f88010
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: 3,7,11,15-tetramethylhexadecyl acetate
• SMILES (Canonical): CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(=O)C
• SMILES (Isomeric): CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(=O)C
• InChI: InChI=1S/C22H44O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h18-21H,7-17H2,1-6H3
• InChI Key: QSEOJZDSLREMLU-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₄O₂
• Molecular Weight: 340.60 g/mol
• Exact Mass: 340.334130642 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.10
• Atomic LogP (AlogP): 7.01
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• Npc224426
• 3,7,11,15-Tetramethylhexadecyl acetate
• SCHEMBL215965
• Acetic acid, 3,7,11,15-tetramethyl-hexadecyl ester
• QSEOJZDSLREMLU-UHFFFAOYSA-N
• 3,7,11,15-Tetramethylhexadecyl acetate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.7101	71.01%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7214	72.14%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9704	97.04%
OATP1B3 inhibitior	+	0.9098	90.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4616	46.16%
P-glycoprotein inhibitior	-	0.7910	79.10%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	-	0.5662	56.62%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.9390	93.90%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	-	0.9865	98.65%
CYP inhibitory promiscuity	-	0.9233	92.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	+	0.9775	97.75%
Eye irritation	+	0.7761	77.61%
Skin irritation	-	0.5845	58.45%
Skin corrosion	-	0.9970	99.70%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4838	48.38%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.7943	79.43%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8634	86.34%
Estrogen receptor binding	-	0.7219	72.19%
Androgen receptor binding	-	0.8007	80.07%
Thyroid receptor binding	+	0.5487	54.87%
Glucocorticoid receptor binding	-	0.6840	68.40%
Aromatase binding	-	0.5647	56.47%
PPAR gamma	-	0.6128	61.28%
Honey bee toxicity	-	0.9649	96.49%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9343	93.43%

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	95.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.97%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.62%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.21%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	82.13%	93.31%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.52%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.43%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.09%	100.00%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 545558
• NPASS: NPC224426