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8-Benzyl-14,23-di(butan-2-yl)-11-(2-methylbut-3-en-2-yloxymethyl)-28-thia-6,9,12,15,21,24,29-heptazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16,22,25-hexone

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 bf9a7eb3-0fc8-45f7-a6fb-5141a92826e5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 8-benzyl-14,23-di(butan-2-yl)-11-(2-methylbut-3-en-2-yloxymethyl)-28-thia-6,9,12,15,21,24,29-heptazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16,22,25-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C3=NC(CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)CC)CC5=CC=CC=C5)COC(C)(C)C=C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C3=NC(CS3)C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)CC)CC5=CC=CC=C5)COC(C)(C)C=C
InChI InChI=1S/C42H61N7O7S/c1-8-25(4)33-38(53)44-29(23-56-42(6,7)10-3)35(50)43-28(22-27-16-12-11-13-17-27)40(54)49-21-15-19-32(49)39-45-30(24-57-39)36(51)47-34(26(5)9-2)41(55)48-20-14-18-31(48)37(52)46-33/h10-13,16-17,25-26,28-34H,3,8-9,14-15,18-24H2,1-2,4-7H3,(H,43,50)(H,44,53)(H,46,52)(H,47,51)
InChI Key WOJHPNQVQSSJML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H61N7O7S
Molecular Weight 808.00 g/mol
Exact Mass 807.43531848 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Benzyl-14,23-di(butan-2-yl)-11-(2-methylbut-3-en-2-yloxymethyl)-28-thia-6,9,12,15,21,24,29-heptazatetracyclo[24.2.1.02,6.017,21]nonacos-1(29)-ene-7,10,13,16,22,25-hexone

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 99.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.20% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 95.97% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.06% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.07% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.57% 82.38%
CHEMBL221 P23219 Cyclooxygenase-1 93.51% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 93.04% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.49% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.69% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.61% 94.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.84% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.17% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.10% 99.18%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.71% 94.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.13% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.34% 91.11%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.33% 91.43%
CHEMBL3202 P48147 Prolyl endopeptidase 82.04% 90.65%
CHEMBL4447 Q9Y337 Kallikrein 5 81.68% 87.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.54% 99.23%

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 162872141
LOTUS LTS0081971
wikiData Q105309537