PlantaeDB Logo
Login Sign-up

Armochaetoglobin L

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

Top
Internal ID ae1c1303-d506-478c-a71e-6ddf136b6d1e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name (2S,5S,6R,7S,10S,14S)-8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
SMILES (Canonical) CC1CC=CC2C=C(C(C3C2(C4=CC=C(N4)C(=O)C(=C1)C)C(=O)NC3CC5=CNC6=CC=CC=C65)C)CO
SMILES (Isomeric) C[C@H]1CC=C[C@H]2C=C([C@H]([C@@H]3[C@@]2(C4=CC=C(N4)C(=O)C(=C1)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)CO
InChI InChI=1S/C32H35N3O3/c1-18-7-6-8-23-14-22(17-36)20(3)29-27(15-21-16-33-25-10-5-4-9-24(21)25)35-31(38)32(23,29)28-12-11-26(34-28)30(37)19(2)13-18/h4-6,8-14,16,18,20,23,27,29,33-34,36H,7,15,17H2,1-3H3,(H,35,38)/t18-,20+,23-,27-,29-,32+/m0/s1
InChI Key RUJBSNUQPZHAFN-YORJNJFPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H35N3O3
Molecular Weight 509.60 g/mol
Exact Mass 509.26784199 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.40

Synonyms

Top
(2S,5S,6R,7S,10S,14S)-8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),8,11,15,18-pentaene-3,17-dione
(2S,5S,6R,7S,10S,14S)-8-(hydroxymethyl)-5-(1H-indol-3-ylmethyl)-7,14,16-trimethyl-4,21-diazatetracyclo(16.2.1.02,6.02,10)henicosa-1(20),8,11,15,18-pentaene-3,17-dione
RefChem:114136
CHEBI:219630

2D Structure

Top
2D Structure of Armochaetoglobin L

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL1937 Q92769 Histone deacetylase 2 98.62% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.54% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.97% 93.99%
CHEMBL2581 P07339 Cathepsin D 97.22% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.01% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.06% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.13% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 93.00% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.79% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.39% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.69% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.71% 96.39%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.68% 85.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.71% 96.90%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.57% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.71% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.62% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.39% 92.62%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.34% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.49% 100.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.21% 89.62%
CHEMBL2535 P11166 Glucose transporter 80.04% 98.75%

Plants that contains it

Top
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

Top
PubChem 139587521
LOTUS LTS0124214
wikiData Q77568067