PlantaeDB Logo
Login Sign-up

Actinomycin Z3

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

Top
Internal ID df33381f-7772-4f67-ac31-3d9e8b60b2a9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-1-N-[(3R,6S,10S,16S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,10S,16S)-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/C62H83ClN12O18/c1-24(2)42-58(86)74-28(8)19-36(77)49(74)60(88)71(14)23-39(79)73(16)48(26(5)6)62(90)91-32(12)44(55(83)66-42)68-53(81)33-18-17-27(7)51-45(33)65-47-40(41(64)50(80)29(9)52(47)93-51)54(82)69-46-37(21-63)92-61(89)31(11)72(15)38(78)22-70(13)57(85)34-20-35(76)30(10)75(34)59(87)43(25(3)4)67-56(46)84/h17-18,24-26,28,30-32,34,36-37,42-44,46,48-49,77H,19-23,64H2,1-16H3,(H,66,83)(H,67,84)(H,68,81)(H,69,82)/t28?,30?,31-,32?,34-,36?,37?,42+,43+,44-,46-,48-,49-/m0/s1
InChI Key PLQQUUFBVCDPMY-HQBKXLNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C62H83ClN12O18
Molecular Weight 1319.80 g/mol
Exact Mass 1318.5636815 g/mol
Topological Polar Surface Area (TPSA) 393.00 Ų
XlogP 1.90

Synonyms

Top
RefChem:109547
217185-99-4
2-amino-1-N-((3R,6S,10S,16S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo(14.3.0)nonadecan-6-yl)-9-N-((3R,6S,10S,16S)-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
2-amino-1-N-((3R,6S,7R,10S,16S,19S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo(14.3.0)nonadecan-6-yl)-9-N-((3R,6S,7R,10S,16S,17S,19S)-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
2-amino-1-N-[(3R,6S,10S,16S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,10S,16S)-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
2-amino-1-N-[(3R,6S,7R,10S,16S,19S)-7-(chloromethyl)-10,11,14,19-tetramethyl-2,5,9,12,15,18-hexaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(3R,6S,7R,10S,16S,17S,19S)-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
N9-((6S,10S,13R,18AS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo(2,1-i)1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl)-N1-((6S,10S,13R,18as)-9-(chloromethyl)-11-hydroxy-2,5,6,16-tetramethyl-1,4,7,14,17-pentaoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo(2,1-i)1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl)-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate
N9-[(6S,10S,13R,18AS)-11,18-dihydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6S,10S,13R,18as)-9-(chloromethyl)-11-hydroxy-2,5,6,16-tetramethyl-1,4,7,14,17-pentaoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate
CHEBI:205005

2D Structure

Top
2D Structure of Actinomycin Z3

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.26% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.59% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.44% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.92% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.20% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.69% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.86% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.82% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.13% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.92% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 85.87% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.01% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.72% 89.34%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.10% 88.42%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.04% 91.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.64% 96.90%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.92% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.68% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.62% 93.56%
CHEMBL5028 O14672 ADAM10 80.32% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.18% 96.00%

Plants that contains it

Top
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

Top
PubChem 102533397
LOTUS LTS0126822
wikiData Q77421473