7-Ethyl-2-methyl-4-undecanol

Details

Top
Internal ID 623efe20-cce4-4e88-822e-d23528678f44
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 7-ethyl-2-methylundecan-4-ol
SMILES (Canonical) CCCCC(CC)CCC(CC(C)C)O
SMILES (Isomeric) CCCCC(CC)CCC(CC(C)C)O
InChI InChI=1S/C14H30O/c1-5-7-8-13(6-2)9-10-14(15)11-12(3)4/h12-15H,5-11H2,1-4H3
InChI Key JKKBSZCOVNFRCQ-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C14H30O
Molecular Weight 214.39 g/mol
Exact Mass 214.229665576 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
103-20-8
7-Ethyl-2-methylundecan-4-ol
4-Undecanol, 7-ethyl-2-methyl-
7-Ethyl-2-methyl-4-hendecanol
4-Undecanol,7-ethyl-2-methyl-
EINECS 203-088-0
NSC 60591
C14H30O
NSC60591
SCHEMBL700964
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 7-Ethyl-2-methyl-4-undecanol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9954 99.54%
Caco-2 + 0.8433 84.33%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4630 46.30%
OATP2B1 inhibitior - 0.8434 84.34%
OATP1B1 inhibitior + 0.9132 91.32%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8074 80.74%
P-glycoprotein inhibitior - 0.9278 92.78%
P-glycoprotein substrate - 0.6211 62.11%
CYP3A4 substrate - 0.6287 62.87%
CYP2C9 substrate - 0.8151 81.51%
CYP2D6 substrate - 0.6696 66.96%
CYP3A4 inhibition - 0.9585 95.85%
CYP2C9 inhibition - 0.8985 89.85%
CYP2C19 inhibition - 0.9311 93.11%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.5180 51.80%
CYP2C8 inhibition - 0.9716 97.16%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6100 61.00%
Carcinogenicity (trinary) Non-required 0.7668 76.68%
Eye corrosion + 0.8375 83.75%
Eye irritation + 0.7506 75.06%
Skin irritation - 0.5347 53.47%
Skin corrosion - 0.9482 94.82%
Ames mutagenesis - 0.9200 92.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7434 74.34%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation + 0.9333 93.33%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity - 0.9475 94.75%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity - 0.5874 58.74%
Acute Oral Toxicity (c) III 0.8630 86.30%
Estrogen receptor binding - 0.5740 57.40%
Androgen receptor binding - 0.7540 75.40%
Thyroid receptor binding - 0.5064 50.64%
Glucocorticoid receptor binding - 0.7238 72.38%
Aromatase binding - 0.8070 80.70%
PPAR gamma - 0.8734 87.34%
Honey bee toxicity - 0.9854 98.54%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7268 72.68%
Fish aquatic toxicity + 0.7705 77.05%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.40% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 96.16% 93.31%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.87% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL268 P43235 Cathepsin K 91.91% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.73% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.05% 92.86%
CHEMBL242 Q92731 Estrogen receptor beta 89.13% 98.35%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.11% 85.94%
CHEMBL2996 Q05655 Protein kinase C delta 87.68% 97.79%
CHEMBL2885 P07451 Carbonic anhydrase III 87.00% 87.45%
CHEMBL221 P23219 Cyclooxygenase-1 85.80% 90.17%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.45% 93.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.00% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.57% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.99% 98.10%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.96% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 83.35% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.60% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 81.66% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.30% 92.88%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.11% 100.00%

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.
Hypericum japonicum

Cross-Links

Top
PubChem 97948
NPASS NPC304072