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8,15-Dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

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 a2fdbb11-1188-49d2-b254-46e1b4865bf1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 8,15-dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone
SMILES (Canonical) CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)N5CCCC5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
SMILES (Isomeric) CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)NC(C(=O)N5CCCC5C(=N2)O1)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C
InChI InChI=1S/C38H41N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,19-22,25-26,29-31H,10,15-18H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)
InChI Key XWRRCRXUEXAWCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H41N7O5S2
Molecular Weight 739.90 g/mol
Exact Mass 739.26105978 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 5.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,15-Dibenzyl-26-methyl-22-propan-2-yl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptazapentacyclo[23.2.1.111,14.118,21.02,6]triaconta-1(28),11,14(30),18,21(29)-pentaene-7,10,17,24-tetrone

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 99.52% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.01% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.97% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.18% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.88% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.02% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 90.40% 80.71%
CHEMBL3524 P56524 Histone deacetylase 4 90.10% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.67% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.47% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.18% 90.17%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.72% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.69% 95.89%
CHEMBL4447 Q9Y337 Kallikrein 5 83.94% 87.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.78% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 81.54% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.72% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.32% 98.33%

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 14542137
LOTUS LTS0054806
wikiData Q105343744