13-Tetradecen-1-ol acetate

Details

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Internal ID 145b9a4e-7176-4674-a04b-03893ba3a7b2
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name tetradec-13-enyl acetate
SMILES (Canonical) CC(=O)OCCCCCCCCCCCCC=C
SMILES (Isomeric) CC(=O)OCCCCCCCCCCCCC=C
InChI InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3H,1,4-15H2,2H3
InChI Key DZXBZPMJYIXTTI-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C16H30O2
Molecular Weight 254.41 g/mol
Exact Mass 254.224580195 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 6.10
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 13

Synonyms

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13-Tetradecenyl acetate
13-Tetradecenyl acetate #
13-Tetradecen-1-yl acetate
56221-91-1
SCHEMBL8463541
DTXSID10873080
DZXBZPMJYIXTTI-UHFFFAOYSA-N
Acetic acid (13-tetradecenyl) ester

2D Structure

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2D Structure of 13-Tetradecen-1-ol acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 + 0.6058 60.58%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4896 48.96%
OATP2B1 inhibitior - 0.8512 85.12%
OATP1B1 inhibitior + 0.9531 95.31%
OATP1B3 inhibitior + 0.9165 91.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6694 66.94%
P-glycoprotein inhibitior - 0.9141 91.41%
P-glycoprotein substrate - 0.9772 97.72%
CYP3A4 substrate - 0.5581 55.81%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.9229 92.29%
CYP2C9 inhibition - 0.9263 92.63%
CYP2C19 inhibition - 0.9257 92.57%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.5568 55.68%
CYP2C8 inhibition - 0.9226 92.26%
CYP inhibitory promiscuity - 0.8532 85.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion + 0.9842 98.42%
Eye irritation + 0.9571 95.71%
Skin irritation + 0.8279 82.79%
Skin corrosion - 0.9922 99.22%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7253 72.53%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation + 0.8203 82.03%
Respiratory toxicity - 0.9444 94.44%
Reproductive toxicity - 1.0000 100.00%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.7515 75.15%
Acute Oral Toxicity (c) III 0.8452 84.52%
Estrogen receptor binding - 0.7522 75.22%
Androgen receptor binding - 0.8016 80.16%
Thyroid receptor binding + 0.5751 57.51%
Glucocorticoid receptor binding - 0.6880 68.80%
Aromatase binding - 0.7468 74.68%
PPAR gamma + 0.6085 60.85%
Honey bee toxicity - 0.8983 89.83%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity + 0.5024 50.24%
Fish aquatic toxicity + 0.9606 96.06%

Targets

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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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.38% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.32% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.69% 89.34%
CHEMBL2581 P07339 Cathepsin D 85.58% 98.95%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 85.03% 92.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.62% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.56% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.51% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.20% 91.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.03% 94.33%

Plants that contains it

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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.
Cornus officinalis
Panax ginseng

Cross-Links

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PubChem 521718
NPASS NPC163178