PlantaeDB Logo
Login Sign-up

Colletopeptide C

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 0cd1c08b-8a31-4a3b-a3e9-4b2789533a34
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6R,9R,10R,12S)-6-benzyl-10-hydroxy-12-[(2S,7R)-7-hydroxyoctan-2-yl]-4,9-dimethyl-3-propan-2-yl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46N2O6/c1-18(2)26-29(36)37-25(19(3)12-10-11-13-20(4)32)17-24(33)21(5)27(34)30-23(28(35)31(26)6)16-22-14-8-7-9-15-22/h7-9,14-15,18-21,23-26,32-33H,10-13,16-17H2,1-6H3,(H,30,34)/t19-,20+,21+,23+,24+,25-,26-/m0/s1
InChI Key UTXNSDOAIBMTMJ-ULSNTHSRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H46N2O6
Molecular Weight 518.70 g/mol
Exact Mass 518.33558719 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.60

Synonyms

Top
(3S,6R,9R,10R,12S)-6-benzyl-10-hydroxy-12-[(2S,7R)-7-hydroxyoctan-2-yl]-4,9-dimethyl-3-propan-2-yl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
(3S,6R,9R,10R,12S)-6-benzyl-10-hydroxy-12-((2S,7R)-7-hydroxyoctan-2-yl)-4,9-dimethyl-3-propan-2-yl-1-oxa-4,7-diazacyclododecane-2,5,8-trione
RefChem:127479
CHEMBL4457152
CHEBI:223991

2D Structure

Top
2D Structure of Colletopeptide C

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
CHEMBL2581 P07339 Cathepsin D 99.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.98% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.53% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.44% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.71% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.84% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.16% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.43% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.41% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 86.97% 94.73%
CHEMBL1949 P62937 Cyclophilin A 86.23% 98.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.14% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.78% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.94% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.64% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.99% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.58% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.09% 96.25%

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 145720959
LOTUS LTS0074947
wikiData Q105279174