(3S)-8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol

Details

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Internal ID eb0921cf-8968-4681-beac-a27daa15f71b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3S)-8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
SMILES (Canonical) C=CCCCCCC1C(O1)CC#CC#CC(C=C)O
SMILES (Isomeric) C=CCCCCC[C@H]1[C@H](O1)CC#CC#C[C@H](C=C)O
InChI InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h3-4,15-18H,1-2,5-7,10,13-14H2/t15-,16-,17+/m0/s1
InChI Key FTXZFRIHQNXZNH-YESZJQIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O2
Molecular Weight 258.35 g/mol
Exact Mass 258.161979940 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-8-[(2R,3S)-3-hept-6-enyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.94% 96.09%
CHEMBL1829 O15379 Histone deacetylase 3 91.57% 95.00%
CHEMBL325 Q13547 Histone deacetylase 1 91.00% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.60% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.07% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.69% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 82.77% 94.73%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.52% 95.58%
CHEMBL2581 P07339 Cathepsin D 80.02% 98.95%

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 162935491
LOTUS LTS0211589
wikiData Q105001456