PlantaeDB Logo
Login Sign-up

Talarazine D

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

Top
Internal ID bcb55c7b-23c3-4482-89f0-5ce72a4d28a0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(E)-5-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56N6O12/c1-23(11-17-42)21-31(46)40(51)15-6-9-28-34(49)38-27(33(48)39-28)8-5-14-36-30(45)20-25(3)13-19-53-35(50)29(37-26(4)44)10-7-16-41(52)32(47)22-24(2)12-18-43/h20-22,27-29,42-43,51-52H,5-19H2,1-4H3,(H,36,45)(H,37,44)(H,38,49)(H,39,48)/b23-21+,24-22+,25-20+/t27-,28-,29-/m0/s1
InChI Key CPURAJDFSOZHME-GLTVSLITSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H56N6O12
Molecular Weight 752.90 g/mol
Exact Mass 752.39562124 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.20

Synonyms

Top
[(E)-5-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propylamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
((E)-5-(3-((2S,5S)-5-(3-(hydroxy-((E)-5-hydroxy-3-methylpent-2-enoyl)amino)propyl)-3,6-dioxopiperazin-2-yl)propylamino)-3-methyl-5-oxopent-3-enyl) (2S)-2-acetamido-5-(hydroxy-((E)-5-hydroxy-3-methylpent-2-enoyl)amino)pentanoate
(2E)-5-(((2S)-5-((2E)-N,5-dihydroxy-3-methylpent-2-enamido)-2-((1-hydroxyethylidene)amino)pentanoyl)oxy)-N-(3-((2S,5S)-5-(3-((2E)-N,5-dihydroxy-3-methylpent-2-enamido)propyl)-3,6-dihydroxy-2,5-dihydropyrazin-2-yl)propyl)-3-methylpent-2-enimidate
(2E)-5-{[(2S)-5-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]-2-[(1-hydroxyethylidene)amino]pentanoyl]oxy}-N-{3-[(2S,5S)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]propyl}-3-methylpent-2-enimidate
RefChem:187235
CHEMBL4092227
CHEBI:206845

2D Structure

Top
2D Structure of Talarazine D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.19% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.71% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.70% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.59% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.51% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 93.63% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 93.26% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.98% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.42% 97.29%
CHEMBL202 P00374 Dihydrofolate reductase 88.87% 89.92%
CHEMBL3401 O75469 Pregnane X receptor 88.04% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.44% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.16% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 85.12% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.59% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.92% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.65% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.41% 94.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.24% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.71% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.58% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.27% 89.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.86% 94.00%
CHEMBL2885 P07451 Carbonic anhydrase III 80.37% 87.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.09% 93.00%

Plants that contains it

Top
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

Top
PubChem 137653929
LOTUS LTS0204009
wikiData Q104967779