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Lichenysin G13

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 5a11ae4b-dcb3-4b08-b219-cdbe93cc14f6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H90N8O12/c1-13-32(11)19-17-15-16-18-20-34-26-41(61)53-35(21-22-40(52)60)45(64)54-36(23-28(3)4)46(65)55-37(24-29(5)6)48(67)58-43(31(9)10)50(69)57-39(27-42(62)63)47(66)56-38(25-30(7)8)49(68)59-44(33(12)14-2)51(70)71-34/h28-39,43-44H,13-27H2,1-12H3,(H2,52,60)(H,53,61)(H,54,64)(H,55,65)(H,56,66)(H,57,69)(H,58,67)(H,59,68)(H,62,63)/t32?,33-,34?,35-,36-,37+,38+,39-,43-,44-/m0/s1
InChI Key NEXHYHQPSGRWAI-VHMYURPYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H90N8O12
Molecular Weight 1007.30 g/mol
Exact Mass 1006.66782034 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 7.10

Synonyms

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2-[(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
2-((3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3-((2S)-butan-2-yl)-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl)acetic acid
2-((3S,6R,9S,12S,15R,18S,21S)-3-((2S)-Butan-2-yl)-5,8,11,14,17,20,23-heptahydroxy-21-(2-(C-hydroxycarbonimidoyl)ethyl)-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl)acetate
2-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-Butan-2-yl]-5,8,11,14,17,20,23-heptahydroxy-21-[2-(C-hydroxycarbonimidoyl)ethyl]-25-(7-methylnonyl)-6,15,18-tris(2-methylpropyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-9-yl]acetate
RefChem:153364
CHEBI:200419

2D Structure

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2D Structure of Lichenysin G13

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
CHEMBL220 P22303 Acetylcholinesterase 99.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.09% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 94.33% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.30% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.24% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.88% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.84% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.25% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.39% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 90.98% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.24% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.07% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.02% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.18% 82.38%
CHEMBL299 P17252 Protein kinase C alpha 88.18% 98.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.83% 93.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.24% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.99% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.81% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.81% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.03% 97.29%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.73% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.65% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.55% 99.23%
CHEMBL1949 P62937 Cyclophilin A 81.70% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 81.11% 100.00%
CHEMBL209 P07477 Trypsin I 81.00% 90.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.86% 96.11%
CHEMBL2443 P49862 Kallikrein 7 80.45% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.23% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.10% 96.00%

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 139584029
LOTUS LTS0092763
wikiData Q77278703