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Anabaenolysin 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 cbad8cb5-b153-452a-a5e0-b18cf2639769
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 4,14-dihydroxy-5-[(2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaenyl]-16-oxa-2,6,9,12-tetrazabicyclo[13.3.0]octadecane-3,7,10,13,17-pentone
SMILES (Canonical) CCC=CC=CCCC=CC=CC=CCC1C(C(=O)NC2CC(=O)OC2C(C(=O)NCC(=O)NCC(=O)N1)O)O
SMILES (Isomeric) CC/C=C/C=C/CC/C=C/C=C/C=C/CC1C(C(=O)NC2CC(=O)OC2C(C(=O)NCC(=O)NCC(=O)N1)O)O
InChI InChI=1S/C28H38N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(36)28(39)32-20-16-23(35)40-26(20)25(37)27(38)30-17-21(33)29-18-22(34)31-19/h3-6,9-14,19-20,24-26,36-37H,2,7-8,15-18H2,1H3,(H,29,33)(H,30,38)(H,31,34)(H,32,39)/b4-3+,6-5+,10-9+,12-11+,14-13+
InChI Key XQWGCUIJOHQMPI-FLYMKIDMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H38N4O8
Molecular Weight 558.60 g/mol
Exact Mass 558.26896418 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.80

Synonyms

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4,14-dihydroxy-5-[(2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaenyl]-16-oxa-2,6,9,12-tetrazabicyclo[13.3.0]octadecane-3,7,10,13,17-pentone
4,14-dihydroxy-5-((2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaenyl)-16-oxa-2,6,9,12-tetrazabicyclo(13.3.0)octadecane-3,7,10,13,17-pentone
6,16-dihydroxy-7-((2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaen-1-yl)decahydro-2H-furo(3,2-l)(1,4,7,11)tetraazacyclopentadecine-2,5,9,12,15(3H,6H)-pentaone
6,16-dihydroxy-7-((2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaen-1-yl)decahydro-2H-furo[3,2-l][1,4,7,11]tetraazacyclopentadecine-2,5,9,12,15(3H,6H)-pentaone
RefChem:112419
CHEBI:213451
DTXSID201319365
1401980-86-6
6,16-Dihydroxy-7-[(2E,4E,6E,10E,12E)-pentadeca-2,4,6,10,12-pentaen-1-yl]decahydro-2H-furo[3,2-l][1,4,7,11]tetraazacyclopentadecine-2,5,9,12,15(3H,6H)-pentone

2D Structure

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2D Structure of Anabaenolysin 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
CHEMBL4040 P28482 MAP kinase ERK2 99.42% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.08% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 93.38% 98.59%
CHEMBL2581 P07339 Cathepsin D 93.07% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.43% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.94% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 85.88% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 85.29% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.74% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.31% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.11% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.16% 96.39%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.87% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.78% 93.40%

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 146683737
LOTUS LTS0131335
wikiData Q105340143