3-Oxooctadeca-8,10,14,16-tetraen-12-ynyl acetate

Details

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Internal ID 27dd4231-73ff-40ba-ad9b-f42b3ef67601
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name 3-oxooctadeca-8,10,14,16-tetraen-12-ynyl acetate
SMILES (Canonical) CC=CC=CC#CC=CC=CCCCCC(=O)CCOC(=O)C
SMILES (Isomeric) CC=CC=CC#CC=CC=CCCCCC(=O)CCOC(=O)C
InChI InChI=1S/C20H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)17-18-23-19(2)21/h3-6,9-12H,13-18H2,1-2H3
InChI Key TUKQCXFKPBANNM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H26O3
Molecular Weight 314.40 g/mol
Exact Mass 314.18819469 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Oxooctadeca-8,10,14,16-tetraen-12-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 + 0.9858 98.58%
Caco-2 - 0.5199 51.99%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8523 85.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9513 95.13%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6708 67.08%
P-glycoprotein inhibitior - 0.6196 61.96%
P-glycoprotein substrate - 0.8486 84.86%
CYP3A4 substrate + 0.5594 55.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.7855 78.55%
CYP2C9 inhibition - 0.8311 83.11%
CYP2C19 inhibition - 0.8728 87.28%
CYP2D6 inhibition - 0.9254 92.54%
CYP1A2 inhibition - 0.6530 65.30%
CYP2C8 inhibition - 0.7446 74.46%
CYP inhibitory promiscuity - 0.7185 71.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6223 62.23%
Carcinogenicity (trinary) Non-required 0.7114 71.14%
Eye corrosion + 0.7231 72.31%
Eye irritation - 0.9557 95.57%
Skin irritation - 0.5262 52.62%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7173 71.73%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.6500 65.00%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.9508 95.08%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity + 0.5540 55.40%
Acute Oral Toxicity (c) III 0.4509 45.09%
Estrogen receptor binding + 0.6098 60.98%
Androgen receptor binding - 0.5972 59.72%
Thyroid receptor binding - 0.5095 50.95%
Glucocorticoid receptor binding + 0.5405 54.05%
Aromatase binding - 0.5941 59.41%
PPAR gamma - 0.5556 55.56%
Honey bee toxicity - 0.8332 83.32%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9536 95.36%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 95.50% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.77% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.22% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.78% 94.45%
CHEMBL1829 O15379 Histone deacetylase 3 82.63% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.60% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.55% 97.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 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.
Cosmos sulphureus

Cross-Links

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PubChem 162998804
LOTUS LTS0190412
wikiData Q105264829