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Amarbellisine

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 810fe1b1-65e1-4d64-b998-5a9ce8aef435
Taxonomy Alkaloids and derivatives > Amaryllidaceae alkaloids > Lycorine-type amaryllidaceae alkaloids
IUPAC Name (1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol
SMILES (Canonical) COC1=CC2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
SMILES (Isomeric) COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5
InChI InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1
InChI Key FKVRMQNEWFZVGO-VHYHWGNDSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C17H19NO4
Molecular Weight 301.34 g/mol
Exact Mass 301.13140809 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 1.10

Synonyms

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CHEMBL575533
(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol

2D Structure

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2D Structure of Amarbellisine

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 96.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.81% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.67% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.31% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.48% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.14% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.07% 86.33%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.28% 80.96%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.50% 82.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.29% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.94% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.03% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.35% 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.
Amaryllis belladonna

Cross-Links

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PubChem 10017737
LOTUS LTS0111838
wikiData Q104996840