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(3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15,18-tri(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

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 76a1eed7-1058-4414-b399-ca745124ce74
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15,18-tri(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H73N5O10/c1-17-19-27(10)37-29(12)31(49)21-20-28(11)42(55)57-36(25(7)8)38(51)45-34(24(5)6)40(53)48(16)35(26(9)18-2)41(54)46(14)22-32(50)44-33(23(3)4)39(52)47(15)30(13)43(56)58-37/h19-20,23-26,29-31,33-37,49H,17-18,21-22H2,1-16H3,(H,44,50)(H,45,51)/b27-19+,28-20+/t26-,29+,30+,31+,33+,34+,35+,36?,37-/m1/s1
InChI Key BCIDYWRVGQFMIS-HXSIGAHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H73N5O10
Molecular Weight 820.10 g/mol
Exact Mass 819.53574354 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,12S,15S,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15,18-tri(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.45% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 96.44% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.33% 90.08%
CHEMBL1949 P62937 Cyclophilin A 94.72% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.40% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 89.32% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.30% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.71% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.74% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.09% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.06% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.11% 93.56%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.90% 93.65%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.62% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 84.22% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.92% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.23% 91.11%
CHEMBL4208 P20618 Proteasome component C5 82.34% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.90% 90.71%

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 15939635
LOTUS LTS0020474
wikiData Q104246465