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(2S,4R,7R,10S,13S,17S,20S,23S,30E,33R)-30-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-35-thia-5,8,11,18,21,28,31,36-octazatetracyclo[31.2.1.02,5.023,28]hexatriacont-1(36)-ene-6,9,12,16,19,22,29,32-octone

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 3ac1aa1e-03da-432b-8859-f8b17a30f877
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,4R,7R,10S,13S,17S,20S,23S,30E,33R)-30-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-35-thia-5,8,11,18,21,28,31,36-octazatetracyclo[31.2.1.02,5.023,28]hexatriacont-1(36)-ene-6,9,12,16,19,22,29,32-octone
SMILES (Canonical) CC=C1C(=O)N2CCCCC2C(=O)NC(C(=O)N(C(C(=O)OCC(C(=O)NC(C(=O)NC(C(=O)N3C(CC3C4=NC(CS4)C(=O)N1)C)CC(C)C)C)O)C(C)C)C)C(C)O
SMILES (Isomeric) C/C=C/1\C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3[C@@H](C[C@H]3C4=N[C@@H](CS4)C(=O)N1)C)CC(C)C)C)O)C(C)C)C)[C@H](C)O
InChI InChI=1S/C40H62N8O11S/c1-10-24-37(55)47-14-12-11-13-27(47)34(53)45-30(23(8)49)39(57)46(9)31(20(4)5)40(58)59-17-29(50)35(54)41-22(7)32(51)43-25(15-19(2)3)38(56)48-21(6)16-28(48)36-44-26(18-60-36)33(52)42-24/h10,19-23,25-31,49-50H,11-18H2,1-9H3,(H,41,54)(H,42,52)(H,43,51)(H,45,53)/b24-10+/t21-,22+,23+,25-,26+,27+,28+,29+,30+,31+/m1/s1
InChI Key ABYMZHOAONVEQS-SYWNYAMRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62N8O11S
Molecular Weight 863.00 g/mol
Exact Mass 862.42587600 g/mol
Topological Polar Surface Area (TPSA) 282.00 Ų
XlogP 1.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,4R,7R,10S,13S,17S,20S,23S,30E,33R)-30-ethylidene-13-hydroxy-20-[(1S)-1-hydroxyethyl]-4,10,18-trimethyl-7-(2-methylpropyl)-17-propan-2-yl-15-oxa-35-thia-5,8,11,18,21,28,31,36-octazatetracyclo[31.2.1.02,5.023,28]hexatriacont-1(36)-ene-6,9,12,16,19,22,29,32-octone

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.23% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.09% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.96% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.33% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.66% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL1902 P62942 FK506-binding protein 1A 94.48% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 93.38% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 92.99% 92.97%
CHEMBL226 P30542 Adenosine A1 receptor 92.42% 95.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.75% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.63% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.43% 88.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.52% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.68% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL1949 P62937 Cyclophilin A 87.21% 98.57%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.17% 97.64%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 87.09% 97.31%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.81% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.68% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.01% 93.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 85.47% 94.50%
CHEMBL238 Q01959 Dopamine transporter 85.38% 95.88%
CHEMBL4616 Q92847 Ghrelin receptor 84.96% 92.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 84.92% 92.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.80% 96.90%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.96% 94.78%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.46% 99.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.45% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.16% 90.24%
CHEMBL325 Q13547 Histone deacetylase 1 82.07% 95.92%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.05% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.01% 89.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.99% 88.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.93% 96.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.49% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.30% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.03% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.02% 97.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.90% 97.56%
CHEMBL228 P31645 Serotonin transporter 80.69% 95.51%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.36% 95.56%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.33% 99.17%
CHEMBL3837 P07711 Cathepsin L 80.32% 96.61%

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 163015223
LOTUS LTS0086739
wikiData Q104908936