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2-[[[13-[[5-carbamimidamido-2-[[2-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-30-(carboxymethyl)-3,12,19,20,23,26,29,32-octahydroxy-10-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-9,35-dioxo-34-oxa-2,8,11,18,22,25,28,31-octazatricyclo[22.8.5.04,8]heptatriaconta-2,11,18,22,25,28,31-heptaen-21-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic 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 1d1d67a8-adb3-42eb-8257-1040c3ccf53b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[[[13-[[5-carbamimidamido-2-[[2-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-30-(carboxymethyl)-3,12,19,20,23,26,29,32-octahydroxy-10-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-9,35-dioxo-34-oxa-2,8,11,18,22,25,28,31-octazatricyclo[22.8.5.04,8]heptatriaconta-2,11,18,22,25,28,31-heptaen-21-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C75H100N18O25/c1-35(81-69(111)57(36(2)94)82-38(4)96)61(103)91-58(37(3)95)70(112)85-47(14-9-27-79-75(76)77)62(104)83-46-13-7-8-26-78-72(114)60(102)59(71(113)89-52(74(116)117)30-40-18-22-43(98)23-19-40)92-64(106)48-24-25-56(101)118-34-53(90-68(110)54-15-10-28-93(54)73(115)51(88-63(46)105)29-39-16-20-42(97)21-17-39)67(109)87-50(32-55(99)100)66(108)86-49(65(107)84-48)31-41-33-80-45-12-6-5-11-44(41)45/h5-6,11-12,16-23,33,35-37,46-54,57-60,80,94-95,97-98,102H,7-10,13-15,24-32,34H2,1-4H3,(H,78,114)(H,81,111)(H,82,96)(H,83,104)(H,84,107)(H,85,112)(H,86,108)(H,87,109)(H,88,105)(H,89,113)(H,90,110)(H,91,103)(H,92,106)(H,99,100)(H,116,117)(H4,76,77,79)
InChI Key XALWEAUOGIUOSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H100N18O25
Molecular Weight 1653.70 g/mol
Exact Mass 1652.71070075 g/mol
Topological Polar Surface Area (TPSA) 724.00 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[[13-[[5-carbamimidamido-2-[[2-[[2-[[1,3-dihydroxy-2-(1-hydroxyethylideneamino)butylidene]amino]-1-hydroxypropylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxypentylidene]amino]-30-(carboxymethyl)-3,12,19,20,23,26,29,32-octahydroxy-10-[(4-hydroxyphenyl)methyl]-27-(1H-indol-3-ylmethyl)-9,35-dioxo-34-oxa-2,8,11,18,22,25,28,31-octazatricyclo[22.8.5.04,8]heptatriaconta-2,11,18,22,25,28,31-heptaen-21-yl]-hydroxymethylidene]amino]-3-(4-hydroxyphenyl)propanoic 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 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.08% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.93% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.70% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.55% 85.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.38% 91.81%
CHEMBL2535 P11166 Glucose transporter 95.90% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.79% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.76% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.69% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 92.47% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.35% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.22% 89.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 91.18% 88.10%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.94% 95.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.43% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 89.69% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.31% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.77% 88.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.76% 96.47%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.40% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.26% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.05% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.71% 96.90%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 85.69% 96.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.62% 82.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.92% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.28% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.93% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.45% 94.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.41% 82.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.32% 97.50%
CHEMBL3891 P07384 Calpain 1 82.04% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%

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 163196182
LOTUS LTS0133910
wikiData Q104200801