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N-{5-[(2-Amino-1-hydroxypropylidene)amino]-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyloct-7-en-2-yl}-N-methylprolinamide

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 7a6bb597-4637-43f8-ad7f-3db8470b13ed
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (2S)-N-[(2R,5S,6S)-1-(2-aminophenyl)-5-[[(2R)-2-aminopropanoyl]amino]-2-formyl-6-methyl-1,4-dioxo-3-phenyloct-7-en-2-yl]-N-methylpyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39N5O5/c1-5-19(2)26(35-29(40)20(3)32)27(38)25(21-12-7-6-8-13-21)31(18-37,28(39)22-14-9-10-15-23(22)33)36(4)30(41)24-16-11-17-34-24/h5-10,12-15,18-20,24-26,34H,1,11,16-17,32-33H2,2-4H3,(H,35,40)/t19-,20+,24-,25?,26-,31-/m0/s1
InChI Key RRKPZYIKFBDXNY-KLYJBUPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39N5O5
Molecular Weight 561.70 g/mol
Exact Mass 561.29511936 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 2.30

Synonyms

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110297-47-7
(2S)-N-[(2R,5S,6S)-1-(2-aminophenyl)-5-[[(2R)-2-aminopropanoyl]amino]-2-formyl-6-methyl-1,4-dioxo-3-phenyloct-7-en-2-yl]-N-methylpyrrolidine-2-carboxamide
DTXSID10911572
Cyclo(N-Me-phe-ala-ile-2-aminobenzoyl-pro)
Cyclo(D-alanyl-L-isoleucyl-2-aminobenzoyl-L-prolyl-N-methyl-D-phenylalanyl)
N-{5-[(2-Amino-1-hydroxypropylidene)amino]-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyloct-7-en-2-yl}-N-methylprolinamide

2D Structure

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2D Structure of N-{5-[(2-Amino-1-hydroxypropylidene)amino]-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyloct-7-en-2-yl}-N-methylprolinamide

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 99.42% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.85% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.04% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.84% 96.47%
CHEMBL5028 O14672 ADAM10 91.70% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.30% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.79% 91.19%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 88.76% 82.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.16% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 86.36% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.92% 100.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 84.37% 91.65%
CHEMBL4208 P20618 Proteasome component C5 83.19% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.05% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.33% 93.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.24% 95.58%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.68% 98.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.90% 95.50%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.73% 98.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.53% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.01% 99.23%

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 194854
LOTUS LTS0198438
wikiData Q82881716