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Rheagenine

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 78193bc1-1eca-47fb-9ddd-ec8e0a7028ab
Taxonomy Alkaloids and derivatives > Rhoeadine alkaloids
IUPAC Name (1S,14R,24S)-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaen-24-ol
SMILES (Canonical) CN1CCC2=CC3=C(C=C2C4C1C5=C(C(O4)O)C6=C(C=C5)OCO6)OCO3
SMILES (Isomeric) CN1CCC2=CC3=C(C=C2[C@H]4[C@H]1C5=C([C@H](O4)O)C6=C(C=C5)OCO6)OCO3
InChI InChI=1S/C20H19NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)18-17(21)11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18,20,22H,4-5,8-9H2,1H3/t17-,18+,20+/m1/s1
InChI Key XUYAYNRYVXHNOQ-HBFSDRIKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H19NO6
Molecular Weight 369.40 g/mol
Exact Mass 369.12123733 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 1.90

Synonyms

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Rhoeagenine
16-Methyl-2,3:10,11-bis(methylenebis(oxy))rheadan-8-ol (8beta)-
Rheadan-8-ol, 16-methyl-2,3:10,11-bis(methylenebis(oxy))-, (8beta)-
5574-77-6

2D Structure

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2D Structure of Rheagenine

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 97.77% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.76% 96.77%
CHEMBL2581 P07339 Cathepsin D 95.74% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.35% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.58% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 88.85% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.84% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 85.28% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.84% 95.89%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.77% 82.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.34% 92.62%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 82.06% 96.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.78% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.24% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.70% 96.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.68% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.50% 100.00%

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.
Papaver rhoeas

Cross-Links

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PubChem 12304372
LOTUS LTS0209717
wikiData Q105342722