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Arthpyrone D

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 3c078ad3-3c22-4da8-843a-db7c72d64231
Taxonomy Organoheterocyclic compounds > Pyranopyridines
IUPAC Name [(1R,9S,10S,13S)-1,10,13-trihydroxy-5-oxo-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-6-yl] (1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILES (Canonical) CC1CCC2C(C1)C=CC(C2C(=O)OC3=C4C(=CNC3=O)C5(CCC(C(C5O)O4)O)O)C
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@H](C1)C=C[C@H]([C@H]2C(=O)OC3=C4C(=CNC3=O)[C@@]5(CC[C@@H]([C@@H]([C@@H]5O)O4)O)O)C
InChI InChI=1S/C24H31NO7/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)23(29)32-20-18-15(10-25-22(20)28)24(30)8-7-16(26)19(31-18)21(24)27/h4-5,10-14,16-17,19,21,26-27,30H,3,6-9H2,1-2H3,(H,25,28)/t11-,12-,13-,14-,16+,17-,19+,21+,24-/m1/s1
InChI Key IVQSLLHVPILGQY-CSCCFPDDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H31NO7
Molecular Weight 445.50 g/mol
Exact Mass 445.21005233 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 1.20

Synonyms

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[(1R,9S,10S,13S)-1,10,13-trihydroxy-5-oxo-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-6-yl] (1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
((1R,9S,10S,13S)-1,10,13-trihydroxy-5-oxo-8-oxa-4-azatricyclo(7.3.1.02,7)trideca-2,6-dien-6-yl) (1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
RefChem:114286
CHEBI:213473

2D Structure

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2D Structure of Arthpyrone D

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 98.55% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.86% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.12% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.10% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.80% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.44% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.36% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.13% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.92% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.65% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.48% 93.04%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 83.96% 88.84%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.89% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.44% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.79% 97.28%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.61% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.60% 92.94%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.92% 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 139590615
LOTUS LTS0069401
wikiData Q105121232