[(3S)-8-[(2R,3S)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-yl] acetate

Details

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Internal ID 5291da68-0cf3-4f57-9320-70e95726f205
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name [(3S)-8-[(2R,3S)-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) CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@H](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/t17-,18-,19+/m0/s1
InChI Key TZXIQFAHBPZOMM-GBESFXJTSA-N
Popularity 0 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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S)-8-[(2R,3S)-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 (%)
No predicted properties yet!

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

Cross-Links

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PubChem 101341430
LOTUS LTS0089072
wikiData Q105268468