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(1S,7S,10S,17S,20S,26S,29S,32S,35S,38R,41S,44S,47S)-35-benzyl-10-[(2S)-butan-2-yl]-32-(methoxymethyl)-9,14,20,28,31,34,37,38,41,43-decamethyl-47-(2-methylpropyl)-13-pent-4-ynyl-17,29,44-tri(propan-2-yl)-16-oxa-3,9,12,19,22,28,31,34,37,40,43,46,49-tridecazatetracyclo[47.3.0.03,7.022,26]dopentacontane-2,8,11,15,18,21,27,30,33,36,39,42,45,48-tetradecone

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 949def58-b6cf-4938-8eb7-13c4714a0f49
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,7S,10S,17S,20S,26S,29S,32S,35S,38R,41S,44S,47S)-35-benzyl-10-[(2S)-butan-2-yl]-32-(methoxymethyl)-9,14,20,28,31,34,37,38,41,43-decamethyl-47-(2-methylpropyl)-13-pent-4-ynyl-17,29,44-tri(propan-2-yl)-16-oxa-3,9,12,19,22,28,31,34,37,40,43,46,49-tridecazatetracyclo[47.3.0.03,7.022,26]dopentacontane-2,8,11,15,18,21,27,30,33,36,39,42,45,48-tetradecone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(C(=O)OC(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1C)CC(C)C)C(C)C)C)C)C)C)CC5=CC=CC=C5)C)COC)C)C(C)C)C)C)C(C)C)C)CCCC#C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)NC(C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1C)CC(C)C)C(C)C)C)C)C)C)CC5=CC=CC=C5)C)COC)C)C(C)C)C)C)C(C)C)C)CCCC#C
InChI InChI=1S/C79H125N13O16/c1-23-25-27-35-55-50(12)79(106)108-65(48(9)10)69(96)81-52(14)71(98)90-39-30-36-57(90)73(100)88(20)63(47(7)8)78(105)86(18)61(44-107-22)76(103)85(17)60(43-54-33-28-26-29-34-54)75(102)84(16)53(15)66(93)80-51(13)70(97)87(19)62(46(5)6)67(94)83-56(42-45(3)4)72(99)91-40-32-38-59(91)77(104)92-41-31-37-58(92)74(101)89(21)64(49(11)24-2)68(95)82-55/h1,26,28-29,33-34,45-53,55-65H,24-25,27,30-32,35-44H2,2-22H3,(H,80,93)(H,81,96)(H,82,95)(H,83,94)/t49-,50?,51-,52-,53+,55?,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
InChI Key AJYHEKJFCQXDSB-NDIISJRKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C79H125N13O16
Molecular Weight 1512.90 g/mol
Exact Mass 1511.93672495 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 7.10

Synonyms

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SCHEMBL16431249

2D Structure

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2D Structure of (1S,7S,10S,17S,20S,26S,29S,32S,35S,38R,41S,44S,47S)-35-benzyl-10-[(2S)-butan-2-yl]-32-(methoxymethyl)-9,14,20,28,31,34,37,38,41,43-decamethyl-47-(2-methylpropyl)-13-pent-4-ynyl-17,29,44-tri(propan-2-yl)-16-oxa-3,9,12,19,22,28,31,34,37,40,43,46,49-tridecazatetracyclo[47.3.0.03,7.022,26]dopentacontane-2,8,11,15,18,21,27,30,33,36,39,42,45,48-tetradecone

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
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 97.61% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 96.16% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.09% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.61% 99.18%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.46% 90.08%
CHEMBL1949 P62937 Cyclophilin A 93.01% 98.57%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.57% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.48% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.44% 95.89%
CHEMBL228 P31645 Serotonin transporter 92.07% 95.51%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.63% 96.31%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.67% 97.14%
CHEMBL4072 P07858 Cathepsin B 87.95% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.88% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.02% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.43% 92.97%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.12% 95.34%
CHEMBL3837 P07711 Cathepsin L 85.47% 96.61%
CHEMBL1978 P11511 Cytochrome P450 19A1 85.18% 91.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.07% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.92% 91.11%
CHEMBL4616 Q92847 Ghrelin receptor 82.60% 92.00%
CHEMBL2535 P11166 Glucose transporter 81.63% 98.75%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.39% 92.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.16% 96.47%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.76% 89.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.15% 98.33%

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.
Symplocos laeteviridis

Cross-Links

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PubChem 10678033
LOTUS LTS0071747
wikiData Q104913462