Rediocide E

Details

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Internal ID e6fef661-7406-42e3-8994-91718bb7051d
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate
SMILES (Canonical) CC1C2CCC1C(C=CC=CC(=O)OC3CCC4C3(C(C5(C(O5)C6C47C(C8C(C6OC(O8)(O7)C9=CC=CC=C9)(C(C2)(C)O)O)C)CO)O)O)OC(=O)CC(C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\C=C\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)CC(C)C
InChI InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b13-9-,14-10+/t23-,24+,25+,27-,28+,29+,30-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-/m0/s1
InChI Key RTYNTVIIQWLHDN-UVJWMBKFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H56O13
Molecular Weight 780.90 g/mol
Exact Mass 780.37209184 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 3.40

Synonyms

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CHEBI:66294
Q27134835

2D Structure

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2D Structure of Rediocide E

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.38% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.99% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 93.97% 94.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.45% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.13% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.10% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.40% 94.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.28% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.94% 94.62%
CHEMBL4423 P51684 C-C chemokine receptor type 6 89.61% 91.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.61% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.19% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.12% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.00% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.87% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.72% 96.61%
CHEMBL5028 O14672 ADAM10 85.53% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.40% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 84.96% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.91% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 80.42% 94.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.10% 91.07%

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.
Trigonostemon reidioides

Cross-Links

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PubChem 70697858
LOTUS LTS0104054
wikiData Q27134835