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(3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone

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 5e6aa356-1ff8-44eb-b84a-3f19acb25843
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S)-3-benzyl-6,9,12-tris[(2S)-butan-2-yl]-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChI Key ZRUGSOVQAHAWHC-GSLJADNHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42N4O4
Molecular Weight 486.60 g/mol
Exact Mass 486.32060583 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.50

Synonyms

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WSS2218
BDBM50256706
(3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone

2D Structure

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2D Structure of (3S,6S,9S,12S)-3-benzyl-6,9,12-tri-sec-butyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetraone

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 98.85% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.25% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.16% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.61% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.34% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.60% 92.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.50% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.00% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 80.65% 94.73%

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 44572036
LOTUS LTS0103262
wikiData Q77624735