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monic acid A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 65248a9d-e087-4c97-8490-110ce991a429
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Epoxy fatty acids
IUPAC Name (E)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H28O7/c1-8(5-14(19)20)4-12-16(22)15(21)11(7-23-12)6-13-17(24-13)9(2)10(3)18/h5,9-13,15-18,21-22H,4,6-7H2,1-3H3,(H,19,20)/b8-5+/t9-,10?,11+,12-,13?,15-,16+,17?/m0/s1
InChI Key IUBMRJVNZLQSHU-VPUSNWGPSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O7
Molecular Weight 344.40 g/mol
Exact Mass 344.18350323 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 0.50

Synonyms

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(E)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-[[3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoic acid
66262-68-8
(E)-4-[(2S,3R,4R,5S)-3,4-Dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoic acid
IUBMRJVNZLQSHU-VPUSNWGPSA-N
(2E)-5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]oxiranyl]methyl]-3-methyl-L-talo-non-2-enonic Acid

2D Structure

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2D Structure of monic acid A

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
CHEMBL4040 P28482 MAP kinase ERK2 95.17% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.53% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.73% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 89.40% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.80% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.14% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.65% 89.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 82.81% 91.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.72% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 81.62% 94.73%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.28% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.17% 92.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.63% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 80.54% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.37% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.26% 99.17%

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.
There are no matching plants.

Cross-Links

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PubChem 6455298
LOTUS LTS0226818
wikiData Q105120453