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5-[[5-Benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic 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 4b979413-97c0-4226-9432-0360e7c08432
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 5-[[5-benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical) CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)NC2C(OC(=O)C(NC(=O)C(N(C(=O)C(N3C(CCC(C3=O)NC(=O)C(NC2=O)CCCN=C(N)N)O)C(C)C)C)CC4=CC=CC=C4)C(C)CC)C)C(=O)O
SMILES (Isomeric) CCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)NC2C(OC(=O)C(NC(=O)C(N(C(=O)C(N3C(CCC(C3=O)NC(=O)C(NC2=O)CCCN=C(N)N)O)C(C)C)C)CC4=CC=CC=C4)C(C)CC)C)C(=O)O
InChI InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)
InChI Key GQAJCNQASKILOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H79N11O14
Molecular Weight 1106.30 g/mol
Exact Mass 1105.58079624 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[[5-Benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic 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
CHEMBL2581 P07339 Cathepsin D 99.97% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.88% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 99.07% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.76% 99.17%
CHEMBL4072 P07858 Cathepsin B 98.64% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.53% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.12% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.86% 97.64%
CHEMBL236 P41143 Delta opioid receptor 93.72% 99.35%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.39% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.28% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.66% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.14% 97.14%
CHEMBL259 P32245 Melanocortin receptor 4 90.95% 95.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 89.84% 95.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.63% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.60% 89.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.46% 91.81%
CHEMBL2535 P11166 Glucose transporter 88.26% 98.75%
CHEMBL4644 P41968 Melanocortin receptor 3 87.80% 99.52%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.52% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.41% 90.08%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.85% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.72% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 86.67% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.53% 93.03%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.82% 92.08%
CHEMBL255 P29275 Adenosine A2b receptor 84.52% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.65% 86.33%
CHEMBL1949 P62937 Cyclophilin A 83.35% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.23% 89.50%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.20% 96.67%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.04% 88.42%
CHEMBL340 P08684 Cytochrome P450 3A4 81.78% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 81.48% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.34% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.26% 96.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.01% 93.10%

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 163116488
LOTUS LTS0094950
wikiData Q104203159