Dec-2-en-4,6,8-triynyl 3-methylbutanoate

Details

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Internal ID 5e71cf08-c6dc-4cf5-a694-c97b45127aef
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name dec-2-en-4,6,8-triynyl 3-methylbutanoate
SMILES (Canonical) CC#CC#CC#CC=CCOC(=O)CC(C)C
SMILES (Isomeric) CC#CC#CC#CC=CCOC(=O)CC(C)C
InChI InChI=1S/C15H16O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h10-11,14H,12-13H2,1-3H3
InChI Key HOEIICCTJPXURG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O2
Molecular Weight 228.29 g/mol
Exact Mass 228.115029749 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dec-2-en-4,6,8-triynyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.6615 66.15%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6480 64.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8782 87.82%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7003 70.03%
P-glycoprotein inhibitior - 0.9341 93.41%
P-glycoprotein substrate - 0.9141 91.41%
CYP3A4 substrate - 0.5069 50.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9016 90.16%
CYP2C9 inhibition - 0.9000 90.00%
CYP2C19 inhibition - 0.9062 90.62%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.7165 71.65%
CYP2C8 inhibition - 0.9437 94.37%
CYP inhibitory promiscuity - 0.7549 75.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5483 54.83%
Carcinogenicity (trinary) Warning 0.4555 45.55%
Eye corrosion + 0.9521 95.21%
Eye irritation - 0.7738 77.38%
Skin irritation + 0.6598 65.98%
Skin corrosion - 0.8582 85.82%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5234 52.34%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5877 58.77%
skin sensitisation + 0.8537 85.37%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity - 0.9556 95.56%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.6006 60.06%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding - 0.7809 78.09%
Androgen receptor binding - 0.7444 74.44%
Thyroid receptor binding - 0.5443 54.43%
Glucocorticoid receptor binding - 0.5284 52.84%
Aromatase binding + 0.5887 58.87%
PPAR gamma - 0.7778 77.78%
Honey bee toxicity - 0.8377 83.77%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.9415 94.15%

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 94.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.37% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.33% 96.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.75% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.78% 96.00%
CHEMBL2581 P07339 Cathepsin D 81.96% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.24% 98.75%

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.
Osmitopsis asteriscoides

Cross-Links

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PubChem 162992466
LOTUS LTS0012488
wikiData Q105031219