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Gymnastatin H

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 c1c9ef1e-c51a-4ed2-8122-26d4107f1647
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
IUPAC Name methyl (2S)-2-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35NO4/c1-5-6-7-8-9-18(2)16-19(3)10-15-23(27)25-22(24(28)29-4)17-20-11-13-21(26)14-12-20/h10-16,18,22,26H,5-9,17H2,1-4H3,(H,25,27)/b15-10+,19-16+/t18-,22+/m1/s1
InChI Key GGAGAVWBROLYIO-UHGNHMIBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO4
Molecular Weight 401.50 g/mol
Exact Mass 401.25660860 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 5.90

Synonyms

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methyl (2S)-2-[[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoate
methyl (2S)-2-(((2E,4E,6R)-4,6-dimethyldodeca-2,4-dienoyl)amino)-3-(4-hydroxyphenyl)propanoate
RefChem:144850
229334-21-8
CHEMBL463204
CHEBI:205406

2D Structure

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2D Structure of Gymnastatin H

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 99.24% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.09% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.54% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.96% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.12% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.60% 97.29%
CHEMBL221 P23219 Cyclooxygenase-1 90.95% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.91% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.47% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.23% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.77% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.30% 100.00%
CHEMBL3837 P07711 Cathepsin L 88.71% 96.61%
CHEMBL301 P24941 Cyclin-dependent kinase 2 87.78% 91.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.37% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.64% 92.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.03% 100.00%
CHEMBL3891 P07384 Calpain 1 85.62% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.42% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 84.91% 90.20%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.63% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.07% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 82.89% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 82.68% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.28% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.95% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.74% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 80.78% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.29% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.24% 96.00%

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 16091098
LOTUS LTS0017011
wikiData Q77424292