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Riddelliine N-oxide

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 de6a5770-0615-401d-9052-46eb53f5954b
Taxonomy Alkaloids and derivatives
IUPAC Name (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES (Canonical) CC=C1CC(=C)C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O
SMILES (Isomeric) C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O
InChI InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
InChI Key NPENPMDVCQGSSO-AHPXGCJSSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C18H23NO7
Molecular Weight 365.40 g/mol
Exact Mass 365.14745207 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP -0.40

Synonyms

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Riddelline N-oxide
75056-11-0
(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
CHEBI:136421
DTXSID501315962
Senecionan-11,16-dione, 13,19-didehydro-12,18-dihydroxy-, 4-oxide
AKOS040734406
FS-6776
(15Z)-12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione 4-oxide
(3Z,6S,14aR,14bR)-3-ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione

2D Structure

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2D Structure of Riddelliine N-oxide

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 92.28% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.46% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.00% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.87% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.04% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.97% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.78% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.77% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.54% 90.08%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.21% 94.80%

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.
Senecio riddellii

Cross-Links

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PubChem 6440301
LOTUS LTS0164846
wikiData Q104388528