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Xenocoumacin 1

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 781495c7-9472-42dd-924d-4db2ac31f7d9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
IUPAC Name 4-amino-7-(diaminomethylideneamino)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]heptanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H35N5O6/c1-11(2)9-14(16-10-12-5-3-7-15(28)17(12)21(32)33-16)27-20(31)19(30)18(29)13(23)6-4-8-26-22(24)25/h3,5,7,11,13-14,16,18-19,28-30H,4,6,8-10,23H2,1-2H3,(H,27,31)(H4,24,25,26)
InChI Key KJPBPENONKNTAB-UHFFFAOYSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C22H35N5O6
Molecular Weight 465.50 g/mol
Exact Mass 465.25873385 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 0.20

Synonyms

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105688-01-5
4-amino-7-(diaminomethylideneamino)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]heptanamide
4-amino-7-(diaminomethylideneamino)-2,3-dihydroxy-N-(1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)heptanamide
RefChem:195252
CHEMBL492201
SCHEMBL29707631
CHEBI:221812
4-Amino-7-((aminoiminomethyl)amino)-4,5,6,7-tetradeoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)heptonamide
Heptonamide, 4-amino-7-((aminoiminomethyl)amino)-4,5,6,7-tetradeoxy-N-(1-(3,4-dihydro-8-hydroxy-1-oxo-1H-2-benzopyran-3-yl)-3-methylbutyl)-

2D Structure

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2D Structure of Xenocoumacin 1

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.38% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.44% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.76% 93.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.36% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.66% 90.71%
CHEMBL236 P41143 Delta opioid receptor 91.52% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.00% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 88.93% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.56% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.13% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.70% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.66% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.81% 99.17%
CHEMBL2535 P11166 Glucose transporter 84.95% 98.75%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.99% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 83.88% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.71% 96.37%
CHEMBL3837 P07711 Cathepsin L 83.50% 96.61%
CHEMBL1907 P15144 Aminopeptidase N 83.05% 93.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.04% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.57% 99.15%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.13% 95.89%

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 163752
LOTUS LTS0181464
wikiData Q105141914