Isopauridianthoside

Details

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Internal ID 26a85285-9474-4198-a37f-288f4aa4af9b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl (2R,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indole-1-carbonyl)-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) COC(=O)C1=COC(C(C1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34)C=C)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) COC(=O)C1=CO[C@@H]([C@@H]([C@@H]1C(=O)C2=NC=CC3=C2NC4=CC=CC=C34)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C27H28N2O10/c1-3-12-18(22(32)20-19-14(8-9-28-20)13-6-4-5-7-16(13)29-19)15(25(35)36-2)11-37-26(12)39-27-24(34)23(33)21(31)17(10-30)38-27/h3-9,11-12,17-18,21,23-24,26-27,29-31,33-34H,1,10H2,2H3/t12-,17-,18+,21-,23+,24-,26-,27+/m1/s1
InChI Key AJDXZVKKPZRUNN-XVTOEGNZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28N2O10
Molecular Weight 540.50 g/mol
Exact Mass 540.17439509 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 0.90

Synonyms

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88644-38-6
DTXSID60237214

2D Structure

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2D Structure of Isopauridianthoside

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 99.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.60% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.13% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.21% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.59% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.05% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.67% 86.92%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.46% 99.23%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.26% 95.83%
CHEMBL2581 P07339 Cathepsin D 86.19% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.00% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.87% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.54% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.51% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.35% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.01% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.75% 99.17%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.42% 96.47%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.36% 88.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.25% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.59% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 81.51% 92.97%
CHEMBL4208 P20618 Proteasome component C5 80.65% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.36% 83.82%

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.
Pauridiantha paucinervis

Cross-Links

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PubChem 177191
LOTUS LTS0193528
wikiData Q83119313