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(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

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 4875b257-e633-49be-97f7-3524e688cb9a
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H66N8O13/c1-26(23-27(2)40(71-9)24-33-15-11-10-12-16-33)19-20-36-28(3)43(61)55-37(49(67)68)21-22-41(60)58(8)32(7)47(65)53-31(6)46(64)56-38(25-39(59)34-17-13-14-18-35(34)51)48(66)57-42(50(69)70)29(4)44(62)52-30(5)45(63)54-36/h10-20,23,27-31,36-38,40,42H,7,21-22,24-25,51H2,1-6,8-9H3,(H,52,62)(H,53,65)(H,54,63)(H,55,61)(H,56,64)(H,57,66)(H,67,68)(H,69,70)/b20-19+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,40-,42+/m0/s1
InChI Key QXEKHQIBOJQMSZ-VTPQHVAHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H66N8O13
Molecular Weight 987.10 g/mol
Exact Mass 986.47493419 g/mol
Topological Polar Surface Area (TPSA) 322.00 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(2-aminophenyl)-2-oxoethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

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 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.53% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.44% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.10% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.00% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.72% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.35% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.32% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.65% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.34% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.79% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.10% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.34% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.85% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.74% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.61% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.06% 97.33%
CHEMBL3837 P07711 Cathepsin L 80.64% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.01% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163189980
LOTUS LTS0123018
wikiData Q104246592