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Labrenzbactin

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 15b82e2d-7566-489c-91c1-c454ee6dc5e5
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name (4S)-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-N-[4-[(2-hydroxy-3-methoxybenzoyl)amino]butyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILES (Canonical) COC1=CC=CC(=C1O)C(=O)NCCCCN(CCCNC(=O)C2=C(C(=CC=C2)O)O)C(=O)C3COC(=N3)C4=C(C(=CC=C4)O)O
SMILES (Isomeric) COC1=CC=CC(=C1O)C(=O)NCCCCN(CCCNC(=O)C2=C(C(=CC=C2)O)O)C(=O)[C@@H]3COC(=N3)C4=C(C(=CC=C4)O)O
InChI InChI=1S/C32H36N4O10/c1-45-25-13-6-9-20(28(25)41)30(43)33-14-2-3-16-36(17-7-15-34-29(42)19-8-4-11-23(37)26(19)39)32(44)22-18-46-31(35-22)21-10-5-12-24(38)27(21)40/h4-6,8-13,22,37-41H,2-3,7,14-18H2,1H3,(H,33,43)(H,34,42)/t22-/m0/s1
InChI Key PVABLKKBFSBUDV-QFIPXVFZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H36N4O10
Molecular Weight 636.60 g/mol
Exact Mass 636.24314336 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 3.50

Synonyms

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(4S)-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-N-[4-[(2-hydroxy-3-methoxybenzoyl)amino]butyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
(4S)-N-(3-((2,3-dihydroxybenzoyl)amino)propyl)-2-(2,3-dihydroxyphenyl)-N-(4-((2-hydroxy-3-methoxybenzoyl)amino)butyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
N-(3-(1-((4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl)-N-(4-((hydroxy(2-hydroxy-3-methoxyphenyl)methylidene)amino)butyl)formamido)propyl)-2,3-dihydroxybenzene-1-carboximidate
N-(3-{1-[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-(4-{[hydroxy(2-hydroxy-3-methoxyphenyl)methylidene]amino}butyl)formamido}propyl)-2,3-dihydroxybenzene-1-carboximidate
RefChem:152010
CHEBI:222454

2D Structure

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2D Structure of Labrenzbactin

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.81% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL2535 P11166 Glucose transporter 92.33% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.12% 99.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.60% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.42% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.93% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.03% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.63% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.23% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.85% 95.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.82% 90.24%
CHEMBL1255126 O15151 Protein Mdm4 84.81% 90.20%
CHEMBL5028 O14672 ADAM10 84.14% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL3891 P07384 Calpain 1 82.80% 93.04%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.38% 96.21%

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 145720701
LOTUS LTS0094520
wikiData Q105215362