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[(2R)-3-[[(2R,5R,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

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 33f3401a-1c3f-4c75-9ba8-a3800f44d8c4
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(2R)-3-[[(2R,5R,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)C(C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)[C@@H](C)CC)O)CCCN=C(N)N)NC(=O)[C@@H](COS(=O)(=O)O)O)C
InChI InChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19-,20-,21+,24-,25-,26+,28+,29+,30-,31-,32+/m0/s1
InChI Key XQAUOXBHKXOGBQ-IFPQFJAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN9O15S
Molecular Weight 976.50 g/mol
Exact Mass 975.3774612 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-3-[[(2R,5R,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

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
CHEMBL4040 P28482 MAP kinase ERK2 99.69% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.60% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.49% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.91% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL4072 P07858 Cathepsin B 98.17% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 97.99% 95.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.02% 95.34%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.48% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.25% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.68% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 92.84% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.57% 90.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.48% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.48% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.24% 97.09%
CHEMBL3837 P07711 Cathepsin L 90.01% 96.61%
CHEMBL3384 Q16512 Protein kinase N1 89.07% 80.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.36% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.03% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.83% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.15% 97.25%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.11% 99.15%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.09% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.52% 93.56%
CHEMBL1949 P62937 Cyclophilin A 86.22% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.28% 97.14%
CHEMBL261 P00915 Carbonic anhydrase I 85.02% 96.76%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.98% 92.32%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.67% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.59% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.58% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.19% 89.00%
CHEMBL4208 P20618 Proteasome component C5 83.62% 90.00%
CHEMBL3729 P22748 Carbonic anhydrase IV 83.18% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.00% 92.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.00% 89.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.77% 90.08%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 80.73% 88.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.59% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.03% 100.00%

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 162962606
LOTUS LTS0127009
wikiData Q105339394