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Hemiasterlin 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 faa660d3-a8fc-4a97-a066-2ee6aed27992
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44N4O4/c1-17(2)22(15-18(3)27(36)37)33(10)26(35)24(28(4,5)6)32-25(34)23(30-9)29(7,8)20-16-31-21-14-12-11-13-19(20)21/h11-17,22-24,30-31H,1-10H3,(H,32,34)(H,36,37)/b18-15+/t22-,23-,24-/m1/s1
InChI Key CWGCIGQBFBEZLP-AULKDKKBSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44N4O4
Molecular Weight 512.70 g/mol
Exact Mass 512.33625590 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.70

Synonyms

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hemiasterlins A
NSC695241
CHEMBL457755
SCHEMBL6671779
(E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

2D Structure

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2D Structure of Hemiasterlin 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
CHEMBL2581 P07339 Cathepsin D 99.01% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.71% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.31% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 89.03% 94.73%
CHEMBL5028 O14672 ADAM10 88.78% 97.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.88% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.47% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.06% 94.45%
CHEMBL4015 P41597 C-C chemokine receptor type 2 83.83% 98.57%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.36% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.20% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.97% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.39% 95.71%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.93% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.77% 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.
There are no matching plants.

Cross-Links

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PubChem 5352091
LOTUS LTS0077394
wikiData Q104971243