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6-deoxyerythronolide B

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 7d947b7d-b4eb-4c45-b260-b15a459119ae
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILES (Canonical) CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)O)C)O)C)C)C)O)C
SMILES (Isomeric) CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O)C)C)C)O)C
InChI InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChI Key HQZOLNNEQAKEHT-IBBGRPSASA-N
Popularity 93 references in papers

Physical and Chemical Properties

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Molecular Formula C21H38O6
Molecular Weight 386.50 g/mol
Exact Mass 386.26683893 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 3.10

Synonyms

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15797-36-1
3,5,11-Trihydroxyerythranolid-9-one
CHEBI:16089
Erythronolide A, 6,12-dideoxy-
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
RefChem:542921
GlyTouCan:G57346SL
(-)-6-Deoxyerythronolide B
G57346SL
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 6-deoxyerythronolide B

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 92.86% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.61% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.87% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.37% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.15% 96.61%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.35% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.04% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.98% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.25% 95.56%

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 121904
LOTUS LTS0211373
wikiData Q27094923