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(2R,3S,4R)-3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-1-[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-N-[(2R)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

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 cb6ceac5-ba7b-4d87-8442-9061a7861e84
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3S,4R)-3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-1-[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-N-[(2R)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H44N10O8/c1-20(27(47)39-17-12-22-5-9-24(45)10-6-22)42-28(48)33(51)25(13-18-41-31(36)37)32(50,14-2-15-40-30(34)35)29(49)43(33)19-26(46)38-16-11-21-3-7-23(44)8-4-21/h3-12,16-17,20,25,44-45,50-51H,2,13-15,18-19H2,1H3,(H,38,46)(H,39,47)(H,42,48)(H4,34,35,40)(H4,36,37,41)/b16-11+,17-12+/t20-,25+,32-,33-/m1/s1
InChI Key HTEZSPDIMAAWRF-IAUBJXRISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44N10O8
Molecular Weight 708.80 g/mol
Exact Mass 708.33435840 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4R)-3-[2-(diaminomethylideneamino)ethyl]-4-[3-(diaminomethylideneamino)propyl]-2,4-dihydroxy-1-[2-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-2-oxoethyl]-N-[(2R)-1-[[(E)-2-(4-hydroxyphenyl)ethenyl]amino]-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

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 99.32% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.21% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.86% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.53% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.34% 85.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.17% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.41% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 87.36% 100.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.81% 89.33%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.21% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.74% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.72% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.65% 97.09%
CHEMBL2535 P11166 Glucose transporter 81.36% 98.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.70% 85.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.05% 98.59%

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 162862374
LOTUS LTS0080399
wikiData Q105033419