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Chaxalactin 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 d0d93650-1d7e-4d3e-a3a0-25ead0435848
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7E,9R,11E,13S,14S,15R,16S,17Z,19E,22R)-22-[(E)-but-1-enyl]-14,15,16-trihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
SMILES (Canonical) CCC=CC1CC=CC=CC(C(C(C(C=CCC(C=CC=C(C=CC(=O)O1)C)C)C)O)O)O
SMILES (Isomeric) CC/C=C/[C@H]1C/C=C/C=C\[C@@H]([C@H]([C@H]([C@H](/C=C/C[C@H](/C=C/C=C(/C=C/C(=O)O1)\C)C)C)O)O)O
InChI InChI=1S/C28H40O5/c1-5-6-16-24-17-8-7-9-18-25(29)28(32)27(31)23(4)15-11-14-21(2)12-10-13-22(3)19-20-26(30)33-24/h6-13,15-16,18-21,23-25,27-29,31-32H,5,14,17H2,1-4H3/b8-7+,12-10+,15-11+,16-6+,18-9-,20-19+,22-13+/t21-,23-,24-,25-,27-,28+/m0/s1
InChI Key OYPWVSHNWVXFOC-NUOKWNRSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40O5
Molecular Weight 456.60 g/mol
Exact Mass 456.28757437 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 5.40

Synonyms

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RefChem:918387
chaxalactin B, rel-
CHEMBL1910874
SCHEMBL29885543
CHEBI:69412
Q27137753

2D Structure

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2D Structure of Chaxalactin 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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.88% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.45% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.35% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.73% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.32% 89.34%
CHEMBL2581 P07339 Cathepsin D 85.02% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.86% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.58% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.24% 99.17%

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 54671552
LOTUS LTS0108731
wikiData Q27137753