methyl (5S,7S)-5,7-dihydroxyoctanoate

Details

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Internal ID eea02c93-ff70-43a9-b1e5-2738dc225032
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name methyl (5S,7S)-5,7-dihydroxyoctanoate
SMILES (Canonical) CC(CC(CCCC(=O)OC)O)O
SMILES (Isomeric) C[C@@H](C[C@H](CCCC(=O)OC)O)O
InChI InChI=1S/C9H18O4/c1-7(10)6-8(11)4-3-5-9(12)13-2/h7-8,10-11H,3-6H2,1-2H3/t7-,8-/m0/s1
InChI Key DVTCUIAUYLJAHZ-YUMQZZPRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C9H18O4
Molecular Weight 190.24 g/mol
Exact Mass 190.12050905 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (5S,7S)-5,7-dihydroxyoctanoate

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 97.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.54% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.00% 85.14%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.80% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.28% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.09% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.03% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.67% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.91% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.23% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.64% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.07% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.71% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.41% 95.71%

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.
Staphylea japonica

Cross-Links

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PubChem 11041549
LOTUS LTS0222705
wikiData Q104990341