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2-amino-1-N-[7-(chloromethyl)-18-hydroxy-10,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

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 7abea26b-c652-47db-8e23-7e67e111078f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N-[7-(chloromethyl)-18-hydroxy-10,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H83ClN12O18/c1-24(2)41-57(85)73-21-32(75)19-34(73)56(84)69(12)22-37(77)71(14)30(10)60(88)91-36(20-62)45(55(83)65-41)68-53(81)39-40(63)49(79)29(9)51-46(39)64-44-33(17-16-27(7)50(44)92-51)52(80)67-43-31(11)90-61(89)47(26(5)6)72(15)38(78)23-70(13)59(87)48-35(76)18-28(8)74(48)58(86)42(25(3)4)66-54(43)82/h16-17,24-26,28,30-32,34-36,41-43,45,47-48,75-76H,18-23,63H2,1-15H3,(H,65,83)(H,66,82)(H,67,80)(H,68,81)
InChI Key QKJGGXMLLMNPEE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H83ClN12O18
Molecular Weight 1307.80 g/mol
Exact Mass 1306.5636815 g/mol
Topological Polar Surface Area (TPSA) 396.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-1-N-[7-(chloromethyl)-18-hydroxy-10,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[17-hydroxy-7,11,14,19-tetramethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 97.39% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.02% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.36% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.07% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.85% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.68% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 84.23% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.58% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.54% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.62% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.46% 93.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.26% 96.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.60% 89.62%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.98% 85.83%

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 74429848
LOTUS LTS0074171
wikiData Q104195910