Deca-2,6,8-trien-4-ynyl acetate

Details

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Internal ID a7761763-2bce-4b71-b844-5c476d8147b1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name deca-2,6,8-trien-4-ynyl acetate
SMILES (Canonical) CC=CC=CC#CC=CCOC(=O)C
SMILES (Isomeric) CC=CC=CC#CC=CCOC(=O)C
InChI InChI=1S/C12H14O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-6,9-10H,11H2,1-2H3
InChI Key GKUKTHQBDFSPNV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H14O2
Molecular Weight 190.24 g/mol
Exact Mass 190.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Deca-2,6,8-trien-4-ynyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 + 0.8441 84.41%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6851 68.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6397 63.97%
P-glycoprotein inhibitior - 0.9645 96.45%
P-glycoprotein substrate - 0.9550 95.50%
CYP3A4 substrate - 0.5425 54.25%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8808 88.08%
CYP3A4 inhibition - 0.9436 94.36%
CYP2C9 inhibition - 0.9254 92.54%
CYP2C19 inhibition - 0.9252 92.52%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.6439 64.39%
CYP2C8 inhibition - 0.9261 92.61%
CYP inhibitory promiscuity - 0.7730 77.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5657 56.57%
Carcinogenicity (trinary) Non-required 0.6873 68.73%
Eye corrosion + 0.9746 97.46%
Eye irritation + 0.6973 69.73%
Skin irritation + 0.9364 93.64%
Skin corrosion - 0.5066 50.66%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4802 48.02%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation + 0.7079 70.79%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.7289 72.89%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding - 0.7065 70.65%
Androgen receptor binding - 0.7940 79.40%
Thyroid receptor binding - 0.5957 59.57%
Glucocorticoid receptor binding - 0.5585 55.85%
Aromatase binding - 0.6117 61.17%
PPAR gamma - 0.7918 79.18%
Honey bee toxicity - 0.8255 82.55%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.8902 89.02%

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
CHEMBL4040 P28482 MAP kinase ERK2 94.53% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.08% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.24% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.39% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.33% 91.11%

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.
Grindelia hirsutula
Xanthocephalum benthamianum

Cross-Links

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PubChem 162842293
LOTUS LTS0096678
wikiData Q105010320