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[(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

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 8431b97d-1cd0-4348-a777-3850285e1b5f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides > Cyclic glycodepsipeptides
IUPAC Name [(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILES (Canonical) CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
SMILES (Isomeric) CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC4=CC=C(C=C4)O)C)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC(=O)C)O
InChI InChI=1S/C89H133N11O37/c1-13-15-16-17-18-19-20-21-22-23-24-25-60(134-88-73(117)74(59(111)40-128-88)137-87-68(92-46(7)104)72(116)70(114)61(39-101)135-87)71(115)85(125)98-66(43(4)103)82(122)99-67-44(5)129-86(126)58(37-52-28-32-54(110)33-29-52)96-84(124)69(45(6)130-89-77(133-50(11)108)76(132-49(10)107)75(131-48(9)106)62(136-89)41-127-47(8)105)100(12)64(113)38-91-78(118)56(34-35-63(90)112)94-79(119)55(14-2)93-80(120)57(36-51-26-30-53(109)31-27-51)95-81(121)65(42(3)102)97-83(67)123/h14,26-33,42-45,56-62,65-77,87-89,101-103,109-111,114-117H,13,15-25,34-41H2,1-12H3,(H2,90,112)(H,91,118)(H,92,104)(H,93,120)(H,94,119)(H,95,121)(H,96,124)(H,97,123)(H,98,125)(H,99,122)/b55-14-/t42-,43?,44+,45?,56+,57+,58-,59+,60?,61-,62-,65-,66?,67-,68-,69?,70-,71?,72-,73-,74+,75-,76+,77+,87+,88-,89+/m0/s1
InChI Key YKDZQOPOUKWYEO-FQOCEISRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C89H133N11O37
Molecular Weight 1949.10 g/mol
Exact Mass 1947.8863842 g/mol
Topological Polar Surface Area (TPSA) 715.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3S,4R,5R,6R)-6-[1-[(3S,12R,15Z,18R,21S,24S,25R)-24-[[2-[[3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxyhexadecanoyl]amino]-3-hydroxybutanoyl]amino]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

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 99.91% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.11% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.51% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.48% 93.10%
CHEMBL226 P30542 Adenosine A1 receptor 98.45% 95.93%
CHEMBL3837 P07711 Cathepsin L 98.34% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.03% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 96.83% 98.59%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.81% 95.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.46% 95.64%
CHEMBL2996 Q05655 Protein kinase C delta 95.90% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.44% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.39% 97.25%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 94.74% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.28% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.02% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.75% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.45% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.28% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.20% 91.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.01% 92.86%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 91.50% 95.83%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.31% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.19% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.40% 94.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.14% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 90.01% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.32% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.14% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.09% 82.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.40% 89.50%
CHEMBL299 P17252 Protein kinase C alpha 88.22% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.17% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.67% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.61% 97.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.58% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.54% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.48% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.39% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.22% 94.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.73% 98.05%
CHEMBL3891 P07384 Calpain 1 86.50% 93.04%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.88% 91.38%
CHEMBL3045 P05771 Protein kinase C beta 85.73% 97.63%
CHEMBL3401 O75469 Pregnane X receptor 85.14% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.95% 92.88%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.38% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.15% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.27% 85.14%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.19% 88.42%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.11% 91.81%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.03% 95.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.28% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.60% 91.19%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.48% 92.68%
CHEMBL4071 P08311 Cathepsin G 80.25% 94.64%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.19% 92.08%

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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Cross-Links

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PubChem 163115787
LOTUS LTS0205701
wikiData Q105349626