2,6,11-Trimethyldodecane

Details

Top
Internal ID 7ccaa7e3-3b1d-4f9a-8a95-56d57ac3e1d5
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 2,6,11-trimethyldodecane
SMILES (Canonical) CC(C)CCCCC(C)CCCC(C)C
SMILES (Isomeric) CC(C)CCCCC(C)CCCC(C)C
InChI InChI=1S/C15H32/c1-13(2)9-6-7-11-15(5)12-8-10-14(3)4/h13-15H,6-12H2,1-5H3
InChI Key FONXOARHSFUBAN-UHFFFAOYSA-N
Popularity 25 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H32
Molecular Weight 212.41 g/mol
Exact Mass 212.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 5.67
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

Top
31295-56-4
Dodecane, 2,6,11-trimethyl-
DTXSID60865591
CHEBI:132283
FONXOARHSFUBAN-UHFFFAOYSA-N
4-Methyl-2-pyrimidinecarboxylicacid
2,6,11-TETRAMETHYLDODECANE
LMFA11000682
FT-0729382

2D Structure

Top
2D Structure of 2,6,11-Trimethyldodecane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 + 0.8928 89.28%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Lysosomes 0.4160 41.60%
OATP2B1 inhibitior - 0.8505 85.05%
OATP1B1 inhibitior + 0.9790 97.90%
OATP1B3 inhibitior + 0.9508 95.08%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7470 74.70%
P-glycoprotein inhibitior - 0.9354 93.54%
P-glycoprotein substrate - 0.8770 87.70%
CYP3A4 substrate - 0.7141 71.41%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9879 98.79%
CYP2C9 inhibition - 0.9393 93.93%
CYP2C19 inhibition - 0.9537 95.37%
CYP2D6 inhibition - 0.9595 95.95%
CYP1A2 inhibition - 0.7915 79.15%
CYP2C8 inhibition - 0.9946 99.46%
CYP inhibitory promiscuity - 0.8953 89.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6061 60.61%
Eye corrosion + 0.9879 98.79%
Eye irritation + 0.9683 96.83%
Skin irritation + 0.8683 86.83%
Skin corrosion - 0.9821 98.21%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6567 65.67%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6302 63.02%
skin sensitisation + 0.9397 93.97%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity - 0.9689 96.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5943 59.43%
Acute Oral Toxicity (c) III 0.6311 63.11%
Estrogen receptor binding - 0.6914 69.14%
Androgen receptor binding - 0.8992 89.92%
Thyroid receptor binding - 0.5233 52.33%
Glucocorticoid receptor binding - 0.8469 84.69%
Aromatase binding - 0.7621 76.21%
PPAR gamma - 0.8737 87.37%
Honey bee toxicity - 0.9703 97.03%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9700 97.00%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1907 P15144 Aminopeptidase N 89.85% 93.31%
CHEMBL2581 P07339 Cathepsin D 88.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.02% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 84.49% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.76% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.58% 93.56%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Astilbe rubra
Panax ginseng

Cross-Links

Top
PubChem 35768
NPASS NPC240575