[(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate

Details

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Internal ID 96ac9a34-305f-44e9-97ae-89973b164f22
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name [(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate
SMILES (Canonical) CC(C1C[N+]2(CCC34C2CC1C(=C([O-])OC)C3=NC5=CC=CC=C45)C)O
SMILES (Isomeric) C[C@H]([C@@H]1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C([O-])OC)C3=NC5=CC=CC=C45)C)O
InChI InChI=1S/C21H26N2O3/c1-12(24)14-11-23(2)9-8-21-15-6-4-5-7-16(15)22-19(21)18(20(25)26-3)13(14)10-17(21)23/h4-7,12-14,17,24H,8-11H2,1-3H3/t12-,13+,14+,17+,21?,23?/m1/s1
InChI Key MWWSQCMVKUHOFF-HAPGBMRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26N2O3
Molecular Weight 354.40 g/mol
Exact Mass 354.19434270 g/mol
Topological Polar Surface Area (TPSA) 64.90 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.49% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.69% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3902 P09211 Glutathione S-transferase Pi 90.70% 93.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.47% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.97% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.92% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.33% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.81% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.79% 94.97%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.95% 95.83%
CHEMBL4072 P07858 Cathepsin B 84.71% 93.67%
CHEMBL240 Q12809 HERG 84.63% 89.76%
CHEMBL2581 P07339 Cathepsin D 84.52% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.34% 94.23%
CHEMBL5028 O14672 ADAM10 82.21% 97.50%

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.
Alstonia angustifolia

Cross-Links

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PubChem 163185602
LOTUS LTS0079883
wikiData Q105173833