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Cladionol 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 e5089758-4a85-450a-92e9-b9bf0d8b29d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (4E,8E,12E)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H80O16/c1-13-22(2)14-23(3)15-29(9)43(61-45-42(56)41(55)40(54)35(60-45)21-58-32(12)47)30(10)18-27(7)37(51)25(5)16-24(4)36(50)26(6)17-28(8)38(52)31(11)44(57)59-20-34(49)39(53)33(48)19-46/h16-18,22-23,25-26,29-31,33-43,45-46,48-56H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22?,23?,25?,26?,29?,30?,31?,33-,34-,35-,36?,37?,38?,39-,40-,41+,42+,43?,45+/m1/s1
InChI Key GRDLKOZEWJLCMH-PBNSJOAKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H80O16
Molecular Weight 877.10 g/mol
Exact Mass 876.54463646 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 3.50

Synonyms

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[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl] (4E,8E,12E)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
((2R,3R,4R)-2,3,4,5-tetrahydroxypentyl) (4E,8E,12E)-15-((2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
RefChem:126678
853261-99-1
CHEBI:198052

2D Structure

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2D Structure of Cladionol 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.73% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.67% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.01% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.99% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.23% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.10% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 92.77% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.47% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.03% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 90.68% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.60% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.50% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.06% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 83.12% 87.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.70% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.50% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.20% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.36% 85.31%

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 11445870
LOTUS LTS0007030
wikiData Q75057806