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(D-MeO-Glu6)MC-LR

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 88ae3a3c-19f6-4e93-8f17-80e1d4930a53
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
InChI Key PONFOSATPJORFV-AFQNMZSJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H76N10O12
Molecular Weight 1009.20 g/mol
Exact Mass 1008.56441790 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 2.60

Synonyms

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(D-MeO-Glu6)MC-LR
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-22-methoxycarbonyl-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylate
RefChem:69942
CHEBI:214372
DTXSID601047574
NS00114484

2D Structure

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2D Structure of (D-MeO-Glu6)MC-LR

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 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL4072 P07858 Cathepsin B 99.03% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.02% 95.56%
CHEMBL3837 P07711 Cathepsin L 95.20% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.69% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.64% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.55% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.34% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 91.71% 90.20%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.28% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.70% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.54% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.86% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.17% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.96% 97.09%
CHEMBL2535 P11166 Glucose transporter 83.79% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.56% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.87% 96.00%

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 101643573
LOTUS LTS0056218
wikiData Q105212528