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Asteltoxin C

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 f7b68af2-aaae-44a2-bde6-7f029c615f56
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1
InChI Key DTHZYTRJZMDQLM-QWMBVKPUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H28O7
Molecular Weight 404.50 g/mol
Exact Mass 404.18350323 g/mol
Topological Polar Surface Area (TPSA) 94.50 Ų
XlogP 1.60

Synonyms

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Compound NP-002685
AKOS040739942
NCGC00380883-01!6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-2,3,3a-trimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one

2D Structure

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2D Structure of Asteltoxin C

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 98.14% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.25% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.72% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.64% 94.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.29% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.90% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.23% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.07% 94.00%
CHEMBL4208 P20618 Proteasome component C5 85.28% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.16% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.08% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 83.56% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.51% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.17% 97.36%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.98% 90.24%

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 75368719
LOTUS LTS0232225
wikiData Q104988807