3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate

Details

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Internal ID 5d0c5dc3-c221-4416-87db-cab6bafba4c6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name 3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate
SMILES (Canonical) CCCCCCCCCCCCCCCCCC(CC(=O)OCCCC1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCC[C@@H](CC(=O)OCCCC1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C29H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(30)24-29(33)34-22-17-18-25-20-21-27(31)28(32)23-25/h20-21,23,26,30-32H,2-19,22,24H2,1H3/t26-/m0/s1
InChI Key DXQGHBIXJLKBGR-SANMLTNESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O5
Molecular Weight 478.70 g/mol
Exact Mass 478.36582469 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 9.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate

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
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.23% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.17% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.93% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.65% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.21% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.14% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 87.51% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.46% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.62% 96.37%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.50% 95.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.74% 94.62%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.82% 92.86%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.45% 97.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.28% 93.56%

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.
Pegolettia senegalensis

Cross-Links

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PubChem 163009879
LOTUS LTS0131847
wikiData Q104991149