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Dolichantoside

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 79694957-e2af-42e2-ab56-60dddaa56119
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36N2O9/c1-4-14-17(11-20-22-16(9-10-30(20)2)15-7-5-6-8-19(15)29-22)18(26(35)36-3)13-37-27(14)39-28-25(34)24(33)23(32)21(12-31)38-28/h4-8,13-14,17,20-21,23-25,27-29,31-34H,1,9-12H2,2-3H3/t14-,17+,20+,21-,23-,24+,25-,27+,28+/m1/s1
InChI Key SLMISZLSXLAAKK-PQZOUNHZSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36N2O9
Molecular Weight 544.60 g/mol
Exact Mass 544.24208073 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 1.10

Synonyms

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methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

2D Structure

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2D Structure of Dolichantoside

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 98.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.82% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL5028 O14672 ADAM10 87.82% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.80% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.25% 95.89%
CHEMBL4208 P20618 Proteasome component C5 84.34% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.13% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 83.40% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.16% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.87% 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.
Strychnos gossweileri
Strychnos mellodora
Strychnos tricalysioides

Cross-Links

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PubChem 10437390
LOTUS LTS0222333
wikiData Q105255438