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2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R)-7,11,14-trimethyl-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]phenoxazine-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 4790638b-2df3-434f-890f-10d40c793638
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33?,34?,36?,37?,42-,43-,44?,45?,48?,49?/m1/s1
InChI Key RJURFGZVJUQBHK-AQXNQKLQSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C62H86N12O16
Molecular Weight 1255.40 g/mol
Exact Mass 1254.62847470 g/mol
Topological Polar Surface Area (TPSA) 356.00 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R)-7,11,14-trimethyl-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]phenoxazine-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
CHEMBL5514 P42858 Huntingtin 31.6 nM
 Potency
 via Super-PRED
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 251.2 nM
 Potency
 via Super-PRED
CHEMBL1293232 Q16637 Survival motor neuron protein 316.2 nM
354.8 nM
 Potency
Potency
 via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.82% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 93.93% 93.65%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.62% 90.71%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.81% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL3837 P07711 Cathepsin L 89.17% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.84% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.76% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.70% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.10% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.32% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.73% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.31% 90.93%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.73% 96.67%

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 12788069
LOTUS LTS0112640
wikiData Q105237785