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Pterocereine

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 cbaf4763-aac9-4e08-9260-a97782d5f702
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[1-(hydroxymethyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H29NO9/c1-20-5-4-9-10(11(20)7-21)6-12(26-2)18(27-3)17(9)29-19-16(25)15(24)14(23)13(8-22)28-19/h6,11,13-16,19,21-25H,4-5,7-8H2,1-3H3/t11?,13-,14-,15+,16-,19+/m1/s1
InChI Key ANLAXYVKKILUOM-XZHANKDNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H29NO9
Molecular Weight 415.40 g/mol
Exact Mass 415.18423150 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP -1.10

Synonyms

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70475-62-6
CHEMBL463302
DTXSID30990682
beta-D-Glucopyranoside, 1,2,3,4-tetrahydro-1-(hydroxymethyl)-6,7-dimethoxy-2-methyl-5-isoquinolinyl
1-(Hydroxymethyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl hexopyranoside
1-(hydroxymethyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl beta-D-glucopyranoside

2D Structure

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2D Structure of Pterocereine

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 99.23% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.44% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.52% 91.11%
CHEMBL4208 P20618 Proteasome component C5 89.09% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.08% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.36% 95.56%
CHEMBL2581 P07339 Cathepsin D 85.85% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.81% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.50% 94.00%
CHEMBL5747 Q92793 CREB-binding protein 84.23% 95.12%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.67% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.41% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.21% 89.50%

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.
Pterocereus gaumeri

Cross-Links

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PubChem 155507
LOTUS LTS0134521
wikiData Q82980227