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Colabomycin 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 83a28bf2-47f5-49b1-93f0-f821235a761c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2E,4E,6Z,8E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]deca-2,4,6,8-tetraenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H30N2O7/c1-2-3-4-5-6-9-12-15-24(35)31-21-20-30(38,29-28(39-29)27(21)37)19-14-11-8-7-10-13-16-25(36)32-26-22(33)17-18-23(26)34/h2-16,19-20,28-29,33,38H,17-18H2,1H3,(H,31,35)(H,32,36)/b3-2+,5-4-,9-6+,10-7+,11-8+,15-12+,16-13+,19-14+/t28-,29-,30+/m1/s1
InChI Key AVDIDFMWHMQFHM-FMXVZJJPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30N2O7
Molecular Weight 530.60 g/mol
Exact Mass 530.20530130 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 2.60

Synonyms

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RefChem:918913
2,4,6,8-Decatetraenamide, N-(5-hydroxy-5-(9-((2-hydroxy-5-oxo-1-cyclopenten-1-yl)amino)-9-oxo-1,3,5,7-nonatetraenyl)-2-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)-, (1S-(1alpha,3(2E,4E,6Z,8E),5beta,5(1E,3E,5E,7E),6alpha))-
(2E,4E,6E,8E)-N-((1S,5S,6R)-5-hydroxy-5-((1E,3E,5E,7E)-9-((2-hydroxy-5-oxocyclopenten-1-yl)amino)-9-oxonona-1,3,5,7-tetraenyl)-2-oxo-7-oxabicyclo(4.1.0)hept-3-en-3-yl)deca-2,4,6,8-tetraenamide
117778-57-1
CHEBI:224781
(2E,4E,6Z,8E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E,7E)-9-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-9-oxonona-1,3,5,7-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]deca-2,4,6,8-tetraenamide

2D Structure

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2D Structure of Colabomycin 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 98.21% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.69% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.97% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.66% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.65% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.97% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.06% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.95% 85.14%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%

Plants that contains it

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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

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PubChem 98054070
LOTUS LTS0218635
wikiData Q104919368