8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate

Details

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Internal ID 04be798b-3962-4907-8a18-9c08eb4131b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)C
SMILES (Isomeric) CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)C
InChI InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h5,17-19H,2,4,6-8,11,14-15H2,1,3H3
InChI Key TZXIQFAHBPZOMM-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H26O3
Molecular Weight 302.40 g/mol
Exact Mass 302.18819469 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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Acetylpanaxydol
8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
121820-32-4
1-Octene-4,6-diyn-3-ol, 8-(3-heptyloxiranyl)-, acetate
8-(3-heptyloxiran-2-yl)oct-1-ene-4,6-diyn-3-yl acetate
DTXSID70923974
CHEBI:191726

2D Structure

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2D Structure of 8-(3-Heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 - 0.5353 53.53%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Plasma membrane 0.4845 48.45%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7598 75.98%
P-glycoprotein inhibitior - 0.7314 73.14%
P-glycoprotein substrate - 0.7238 72.38%
CYP3A4 substrate + 0.5954 59.54%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition + 0.5626 56.26%
CYP2C9 inhibition - 0.7142 71.42%
CYP2C19 inhibition - 0.5557 55.57%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.5104 51.04%
CYP2C8 inhibition - 0.5942 59.42%
CYP inhibitory promiscuity - 0.6464 64.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6784 67.84%
Eye corrosion - 0.8050 80.50%
Eye irritation - 0.7132 71.32%
Skin irritation - 0.5391 53.91%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5226 52.26%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5552 55.52%
skin sensitisation + 0.7055 70.55%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.7964 79.64%
Acute Oral Toxicity (c) III 0.6772 67.72%
Estrogen receptor binding - 0.5806 58.06%
Androgen receptor binding - 0.6011 60.11%
Thyroid receptor binding + 0.6812 68.12%
Glucocorticoid receptor binding + 0.5698 56.98%
Aromatase binding - 0.5334 53.34%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.7978 79.78%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7515 75.15%
Fish aquatic toxicity + 0.9934 99.34%

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 96.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.77% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.11% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.98% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 89.75% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.31% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.68% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.61% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.15% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.42% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.39% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.86% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.43% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.10% 97.21%

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.
Panax ginseng
Panax quinquefolius

Cross-Links

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PubChem 129509
LOTUS LTS0240094
wikiData Q82898069