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(2R,3R)Hmp-MeVal-Phe-MePhe-Pro-aIle-MeaIle-Leu-betaHOMeVal

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 83eca7e3-8a0a-44af-b7ec-31f83c48ed18
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9-propan-2-yl-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H94N8O11/c1-17-38(8)47-58(76)67(15)49(39(9)18-2)54(72)62-43(33-36(4)5)56(74)68(16)51(61(11,12)79)60(78)80-50(40(10)19-3)59(77)66(14)48(37(6)7)53(71)63-44(34-41-27-22-20-23-28-41)55(73)65(13)46(35-42-29-24-21-25-30-42)57(75)69-32-26-31-45(69)52(70)64-47/h20-25,27-30,36-40,43-51,79H,17-19,26,31-35H2,1-16H3,(H,62,72)(H,63,71)(H,64,70)/t38?,39?,40?,43-,44-,45?,46-,47-,48-,49-,50-,51+/m0/s1
InChI Key IGRZNIQHUMUREQ-HIOGRLFQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H94N8O11
Molecular Weight 1115.40 g/mol
Exact Mass 1114.70420584 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 8.90

Synonyms

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AUREOBASIDIN-T4; (2R,3R)Hmp-MeVal-Phe-MePhe-Pro-aIle-MeaIle-Leu-betaHOMeVal
(2R,3R)2-Hydroxy-3-methylpentanoic acid-N-methylvaline-Phenylalanine-N-methylphenylalanine-Proline-alloisoleucine-N-methylalloisoleucine-Leucine-beta-hydroxy-N-methylvaline

2D Structure

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2D Structure of (2R,3R)Hmp-MeVal-Phe-MePhe-Pro-aIle-MeaIle-Leu-betaHOMeVal

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.08% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.15% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.43% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.04% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.72% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.07% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.06% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.88% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 89.08% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.85% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 88.77% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.06% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 87.90% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.18% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.28% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.84% 90.08%
CHEMBL4616 Q92847 Ghrelin receptor 83.78% 92.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.50% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.69% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.27% 98.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.06% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%

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 462490
LOTUS LTS0073408
wikiData Q105112791