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Kleboxymycin

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 e60adc16-3321-43f2-a92c-b774a306fae8
Taxonomy Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
IUPAC Name (6S,6aS)-4,6-dihydroxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H14N2O3/c15-9-5-1-3-7-10(9)13-11(16)8-4-2-6-14(8)12(7)17/h1,3,5,8,11,13,15-16H,2,4,6H2/t8-,11-/m0/s1
InChI Key QEILHZZUMSPTRX-KWQFWETISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H14N2O3
Molecular Weight 234.25 g/mol
Exact Mass 234.10044231 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 0.80

Synonyms

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(6S,6aS)-4,6-dihydroxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
(6S,6aS)-4,6-dihydroxy-5,6,6a,7,8,9-hexahydropyrrolo(2,1-c)(1,4)benzodiazepin-11-one
RefChem:151298
CHEBI:219592

2D Structure

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2D Structure of Kleboxymycin

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 99.12% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.90% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.53% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.69% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.68% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.84% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.08% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.35% 93.04%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.87% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 84.84% 91.49%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.19% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.67% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.73% 97.05%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.10% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.93% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.50% 85.14%
CHEMBL2535 P11166 Glucose transporter 81.38% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.33% 90.08%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.88% 96.25%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.41% 97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146684602
LOTUS LTS0134626
wikiData Q105219227