Reedsmycin F

Details

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Internal ID eae20847-acb7-445b-bead-3199843c9e96
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (2E,4E,6E,14E)-12-butan-2-yl-16,18,20,22,24,26,28,32-octahydroxy-13-methyl-11,33-dioxabicyclo[28.2.1]tritriaconta-2,4,6,8,14-pentaen-10-one
SMILES (Canonical) CCC(C)C1C(C=CC(CC(CC(CC(CC(CC(CC(CC2CC(C(O2)C=CC=CC=CC=CC(=O)O1)O)O)O)O)O)O)O)O)C
SMILES (Isomeric) CCC(C)C1C(/C=C/C(CC(CC(CC(CC(CC(CC(CC2CC(C(O2)/C=C/C=C/C=C/C=CC(=O)O1)O)O)O)O)O)O)O)O)C
InChI InChI=1S/C36H58O11/c1-4-23(2)36-24(3)13-14-25(37)15-26(38)16-27(39)17-28(40)18-29(41)19-30(42)20-31(43)21-32-22-33(44)34(46-32)11-9-7-5-6-8-10-12-35(45)47-36/h5-14,23-34,36-44H,4,15-22H2,1-3H3/b7-5+,8-6+,11-9+,12-10?,14-13+
InChI Key BBONKDVWNVJPKR-DWBCWMJFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O11
Molecular Weight 666.80 g/mol
Exact Mass 666.39791266 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Reedsmycin F

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.65% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.49% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.79% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.37% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.39% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.29% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.11% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.46% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.60% 90.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.70% 96.77%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.62% 92.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.11% 99.23%

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 146684574
LOTUS LTS0123805
wikiData Q104922903