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trans-3-Hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-2,5-morpholinedione

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 7e843894-7a95-40be-a201-3169128b400e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3R,6R)-3-benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H22N2O4/c1-11(2)9-16(17-3)13(19)18-15(21,14(20)22-16)10-12-7-5-4-6-8-12/h4-8,11,17,21H,9-10H2,1-3H3,(H,18,19)/t15-,16-/m1/s1
InChI Key DPVKIQKSCWSCBE-HZPDHXFCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22N2O4
Molecular Weight 306.36 g/mol
Exact Mass 306.15795719 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 1.70

Synonyms

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145398-57-8
(3R,6R)-3-benzyl-3-hydroxy-6-(methylamino)-6-(2-methylpropyl)morpholine-2,5-dione
trans-3-Hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-2,5-morpholinedione
DTXSID90932583
2,5-Morpholinedione, 3-hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-, trans-
3-alpha-hydroxy-6beta-methylamino-6alpha-(2-methylpropyl)-3beta-phenylmethyl-4H-2,3,5,6-tetrahydro-1,4-oxazine-2,5-dione
3-Benzyl-3,5-dihydroxy-6-(methylamino)-6-(2-methylpropyl)-3,6-dihydro-2H-1,4-oxazin-2-one

2D Structure

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2D Structure of trans-3-Hydroxy-6-(methylamino)-6-(2-methylpropyl)-3-(phenylmethyl)-2,5-morpholinedione

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 98.38% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.13% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.74% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.55% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.89% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.89% 94.45%
CHEMBL4208 P20618 Proteasome component C5 87.55% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 87.23% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.78% 95.50%

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 132718
LOTUS LTS0229572
wikiData Q82908295