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Aureochaeglobosin A

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 5f9f2bd4-50f6-445d-ab0d-835ccfe25d96
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (1R,3S,7R,8S,10R,11E,13S,15E,17R,18S,20R,21S,22R,23S)-10-hydroxy-7-[(2R,3S,4R)-3-hydroxy-4-[(1E,3E)-penta-1,3-dienyl]oxolan-2-yl]-23-(1H-indol-3-ylmethyl)-11,13,20,21-tetramethyl-19-oxa-24-azapentacyclo[15.8.0.01,22.03,8.018,20]pentacosa-5,11,15-triene-2,9,25-trione
SMILES (Canonical) CC=CC=CC1COC(C1O)C2C=CCC3C2C(=O)C(C(=CC(CC=CC4C5C(O5)(C(C6C4(C3=O)C(=O)NC6CC7=CNC8=CC=CC=C87)C)C)C)C)O
SMILES (Isomeric) C/C=C/C=C/[C@@H]1CO[C@@H]([C@H]1O)[C@@H]2C=CC[C@H]3[C@H]2C(=O)[C@@H](/C(=C/[C@H](C/C=C/[C@H]4[C@H]5[C@](O5)([C@H]([C@@H]6[C@@]4(C3=O)C(=O)N[C@H]6CC7=CNC8=CC=CC=C87)C)C)C)/C)O
InChI InChI=1S/C45H54N2O7/c1-6-7-8-14-27-23-53-40(38(27)49)30-16-12-17-31-35(30)39(50)37(48)25(3)20-24(2)13-11-18-32-42-44(5,54-42)26(4)36-34(47-43(52)45(32,36)41(31)51)21-28-22-46-33-19-10-9-15-29(28)33/h6-12,14-16,18-20,22,24,26-27,30-32,34-38,40,42,46,48-49H,13,17,21,23H2,1-5H3,(H,47,52)/b7-6+,14-8+,18-11+,25-20+/t24-,26-,27+,30+,31-,32-,34-,35-,36-,37+,38-,40+,42-,44+,45-/m0/s1
InChI Key WAKBAVPLHLJHKP-UBZNKHGNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H54N2O7
Molecular Weight 734.90 g/mol
Exact Mass 734.39310207 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aureochaeglobosin A

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 99.84% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.25% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.01% 89.00%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.58% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.29% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.20% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.03% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 89.76% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.90% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.49% 95.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.47% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.11% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.97% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.05% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.20% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.94% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.17% 96.25%
CHEMBL4530 P00488 Coagulation factor XIII 81.94% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.90% 95.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.71% 91.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.29% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.11% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.99% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.42% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.27% 94.80%

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 139591147
LOTUS LTS0199621
wikiData Q105300276