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(3R,7E,11E,14S)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione

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 9cd1f474-4659-4310-8803-c384f04e7cbe
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3R,7E,11E,14S)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H32O5/c1-7-17-12(3)10-14(5)18(22)13(4)8-11(2)9-16(21)19(23)15(6)20(24)25-17/h8,10,12-13,15,17-19,22-23H,7,9H2,1-6H3/b11-8+,14-10+/t12?,13?,15-,17+,18?,19?/m1/s1
InChI Key NSIYKHMKVAGRQL-JLWBZUCHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32O5
Molecular Weight 352.50 g/mol
Exact Mass 352.22497412 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 2.30

Synonyms

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104169-50-8
(3R,7E,11E,14S)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione
Erythronolide A, 6,7,10,11-tetradehydro-4-demethyl-9-deoxo-5,6,11,12-tetradeoxy-9-hydroxy-4-oxo-

2D Structure

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2D Structure of (3R,7E,11E,14S)-14-ethyl-4,10-dihydroxy-3,7,9,11,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,5-dione

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.67% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.23% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.27% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.15% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.24% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.81% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.30% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.25% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.98% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.81% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 6444102
LOTUS LTS0202498
wikiData Q105185082