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Chaetoglobosin

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 88f961d7-2367-4eef-90b5-bef041c0b612
Taxonomy Alkaloids and derivatives > Cytochalasans > Chaetoglobosins
IUPAC Name (1R,3E,6R,7E,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17?,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChI Key OUMWCYMRLMEZJH-ZDSWJECVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O5
Molecular Weight 528.60 g/mol
Exact Mass 528.26242225 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.70

Synonyms

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Chaetoglobosin
C32H36N2O5
(1R,3E,6R,7E,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione

2D Structure

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2D Structure of Chaetoglobosin

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
CHEMBL4040 P28482 MAP kinase ERK2 794.3 nM
 Potency
 via Super-PRED
CHEMBL1293224 P10636 Microtubule-associated protein tau 891.3 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.58% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.47% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.47% 88.56%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.51% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.94% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.30% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 90.25% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.71% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.53% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.92% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.16% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 86.08% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 84.92% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 84.32% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.98% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.85% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.48% 97.64%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.09% 96.25%
CHEMBL4530 P00488 Coagulation factor XIII 82.01% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.04% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.87% 96.90%

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 102601376
LOTUS LTS0224144
wikiData Q104394244