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Leualacin G

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 b2dd9a51-5ca1-419d-8690-f9f710103eeb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,5S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
SMILES (Canonical) CC(C)CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)NCCC(=O)O1)CC2=CC=C(C=C2)O)CC(C)C)C(C)C
SMILES (Isomeric) CC(C)C[C@@H]1C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)NCCC(=O)O1)CC2=CC=C(C=C2)O)CC(C)C)C(C)C
InChI InChI=1S/C29H43N3O8/c1-16(2)13-22-28(37)32-25(18(5)6)29(38)40-23(14-17(3)4)27(36)31-21(15-19-7-9-20(33)10-8-19)26(35)30-12-11-24(34)39-22/h7-10,16-18,21-23,25,33H,11-15H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)/t21-,22+,23-,25-/m0/s1
InChI Key SGWWIXUVSLBONP-AANQFLQQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H43N3O8
Molecular Weight 561.70 g/mol
Exact Mass 561.30501534 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.20

Synonyms

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(2R,5S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
(2R,5S,8S,11S)-11-((4-hydroxyphenyl)methyl)-2,8-bis(2-methylpropyl)-5-propan-2-yl-1,7-dioxa-4,10,13-triazacyclohexadecane-3,6,9,12,16-pentone
RefChem:153034
CHEBI:206743

2D Structure

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2D Structure of Leualacin G

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 98.07% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.52% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.15% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.46% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 93.57% 97.79%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 93.52% 89.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 93.40% 90.93%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.56% 88.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 89.06% 99.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.66% 95.93%
CHEMBL242 Q92731 Estrogen receptor beta 88.64% 98.35%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.27% 97.25%
CHEMBL1949 P62937 Cyclophilin A 87.56% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.15% 95.56%
CHEMBL4616 Q92847 Ghrelin receptor 86.79% 92.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.32% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.80% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.67% 93.10%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.20% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.42% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.34% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.09% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 82.57% 96.69%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.44% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 81.05% 94.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.57% 91.71%

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 139589667
LOTUS LTS0070096
wikiData Q105252684