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Trichaspside 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 b0ba078c-53fd-4cd3-bf58-1ec3de663bd1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines
IUPAC Name N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,4R)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]oxyoxan-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H39NO6/c1-14(2)7-6-8-15(3)17-9-11-23(5,12-10-17)30-22-19(24-16(4)26)21(28)20(27)18(13-25)29-22/h7,9,11,15,17-22,25,27-28H,6,8,10,12-13H2,1-5H3,(H,24,26)/t15-,17+,18+,19+,20+,21+,22+,23+/m0/s1
InChI Key SGHQZCXISQZLSS-GOJONFNMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39NO6
Molecular Weight 425.60 g/mol
Exact Mass 425.27773796 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.70

Synonyms

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N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,4R)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]oxyoxan-3-yl]acetamide
N-((2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-(((1S,4R)-1-methyl-4-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl)oxy)oxan-3-yl)ethanimidate
N-((2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-((1S,4R)-1-methyl-4-((2S)-6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl)oxyoxan-3-yl)acetamide
N-[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(1S,4R)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-yl]oxy}oxan-3-yl]ethanimidate
RefChem:190966
CHEMBL5396256
CHEBI:215849

2D Structure

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2D Structure of Trichaspside 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 97.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.89% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.41% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.99% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 91.95% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.72% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.88% 91.24%
CHEMBL2581 P07339 Cathepsin D 90.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.41% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.35% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.63% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.56% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.36% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.90% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 84.67% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.32% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.93% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.73% 97.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.24% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.42% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 80.44% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.33% 96.90%

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 139590986
LOTUS LTS0088417
wikiData Q105252324