Phloionolic acid

Details

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Internal ID 075e2083-e245-407e-8291-118825013b66
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 9,10,18-trihydroxyoctadecanoic acid
SMILES (Canonical) C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O
SMILES (Isomeric) C(CCCCO)CCCC(C(CCCCCCCC(=O)O)O)O
InChI InChI=1S/C18H36O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h16-17,19-21H,1-15H2,(H,22,23)
InChI Key OISFHODBOQNZAG-UHFFFAOYSA-N
Popularity 59 references in papers

Physical and Chemical Properties

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Molecular Formula C18H36O5
Molecular Weight 332.50 g/mol
Exact Mass 332.25627424 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.60

Synonyms

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9,10,18-trihydroxyoctadecanoic acid
496-86-6
9,10,18-trihydroxy-octadecanoic acid
9,10,18-trihydroxystearic acid
UNII-9E7QH7XW34
Octadecanoic acid, 9,10,18-trihydroxy-
9E7QH7XW34
9,10,18-Trihydroxy-stearic acid
9,10,18-trihydroxystearate
Aleutiric acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phloionolic acid

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 95.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.34% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 91.89% 83.82%
CHEMBL2581 P07339 Cathepsin D 91.36% 98.95%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 90.79% 92.26%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.12% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.49% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.82% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.89% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 81.58% 97.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.58% 95.50%

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.
Pinus radiata
Rosmarinus officinalis

Cross-Links

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PubChem 5282938
LOTUS LTS0201845
wikiData Q105280175