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Vakhmadine

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 1097a7c9-e1ae-4444-affb-f71d1c621783
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name (1R,3R,4S,5R,7S,8R,9S,10S,11S,14R,16R,17S,18R)-5,7-dimethyl-12-methylidene-7-azoniaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-3,4,10,16-tetrol
SMILES (Canonical) CC12C[N+]3(C4C5C(C6CC7C4(C1C3(CC75CC6=C)O)CC(C2O)O)O)C
SMILES (Isomeric) C[C@]12C[N@+]3([C@@H]4[C@H]5[C@H]([C@H]6C[C@H]7[C@@]4([C@@H]1[C@@]3(C[C@]75CC6=C)O)C[C@H]([C@H]2O)O)O)C
InChI InChI=1S/C21H30NO4/c1-9-5-19-7-21(26)17-18(2)8-22(21,3)15-13(19)14(24)10(9)4-12(19)20(15,17)6-11(23)16(18)25/h10-17,23-26H,1,4-8H2,2-3H3/q+1/t10-,11+,12+,13+,14-,15+,16+,17+,18+,19+,20-,21+,22-/m0/s1
InChI Key PXDVROMVDLBVNK-XEVJWHBFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H30NO4+
Molecular Weight 360.50 g/mol
Exact Mass 360.21748344 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Vakhmadine

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.39% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.03% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.59% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.07% 95.58%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.75% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.55% 92.94%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.29% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.60% 85.14%

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.
Aconitum palmatum

Cross-Links

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PubChem 163184425
LOTUS LTS0210405
wikiData Q105216120