3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol

Details

• Internal ID: f4b39b0f-a595-470f-84fb-3c79da05ed77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyprenols
• IUPAC Name: 3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43,47-tetradecol
• SMILES (Canonical): CC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CO)O)O)O)O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CO)O)O)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C60H122O14/c1-49(2,63)25-14-26-50(3,64)27-15-28-51(4,65)29-16-30-52(5,66)31-17-32-53(6,67)33-18-34-54(7,68)35-19-36-55(8,69)37-20-38-56(9,70)39-21-40-57(10,71)41-22-42-58(11,72)43-23-44-59(12,73)45-24-46-60(13,74)48(62)47-61/h48,61-74H,14-47H2,1-13H3
• InChI Key: GLCXBVFGPXPDDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₁₂₂O₁₄
• Molecular Weight: 1067.60 g/mol
• Exact Mass: 1066.88345856 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 9.24
• H-Bond Acceptor: 14
• H-Bond Donor: 14
• Rotatable Bonds: 46

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7951	79.51%
Caco-2	-	0.8412	84.12%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6453	64.53%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7541	75.41%
BSEP inhibitior	+	0.8301	83.01%
P-glycoprotein inhibitior	+	0.6812	68.12%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	-	0.6019	60.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7639	76.39%
CYP3A4 inhibition	-	0.8517	85.17%
CYP2C9 inhibition	-	0.7892	78.92%
CYP2C19 inhibition	-	0.8685	86.85%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.7678	76.78%
CYP2C8 inhibition	-	0.9520	95.20%
CYP inhibitory promiscuity	-	0.9540	95.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7606	76.06%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.8884	88.84%
Skin irritation	-	0.6082	60.82%
Skin corrosion	-	0.9903	99.03%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5221	52.21%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6358	63.58%
skin sensitisation	-	0.5641	56.41%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6284	62.84%
Acute Oral Toxicity (c)	III	0.5570	55.70%
Estrogen receptor binding	+	0.7451	74.51%
Androgen receptor binding	-	0.6784	67.84%
Thyroid receptor binding	+	0.5661	56.61%
Glucocorticoid receptor binding	+	0.5445	54.45%
Aromatase binding	+	0.5858	58.58%
PPAR gamma	+	0.6826	68.26%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8455	84.55%
Fish aquatic toxicity	-	0.4725	47.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.68%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.04%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.26%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163049754
• LOTUS: LTS0054425
• wikiData: Q105010797