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Antibiotic T 23I

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 eec0d781-29c8-461b-99da-7d2f80a19f23
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(6Z,8Z,10Z,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5-,12-7-,18-11-,23-14-/t24?,25-,29?,31?,33?/m1/s1
InChI Key WWUVMHRJRCRFSL-XLKWELGCSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O8
Molecular Weight 636.80 g/mol
Exact Mass 636.34106649 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.50

Synonyms

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80111-47-3
Antibiotic T 23I
[(6Z,8Z,10Z,16Z)-15-Hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
N-(Cyclohexylcarbonyl)-L-alanine 11-ester with ansatrienol A
L-Alanine, N-(cyclohexylcarbonyl)-, 11-ester with ansatrienol A

2D Structure

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2D Structure of Antibiotic T 23I

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 98.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.05% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.81% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.66% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.04% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.98% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.83% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.83% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.09% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.34% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.06% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.56% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.25% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.96% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.57% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.85% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.17% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.02% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.80% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 82.47% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.26% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.15% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.59% 95.50%

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 6447674
LOTUS LTS0069300
wikiData Q105314340