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CID 6451158

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 1741bc7f-07be-4dec-ba66-83e5a0be2fcd
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-11,14,26-28,30-38,40-42,48,51-52H,4,9,12-13,15-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36?,37-,38+,40-,41+,42+,43-,44-,45-,46+,47+/m0/s1
InChI Key AHFHSIVCLPAESC-JDCGRGRDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H71NO12
Molecular Weight 842.10 g/mol
Exact Mass 841.49762670 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 6451158

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 99.21% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.60% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 91.75% 93.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.98% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.76% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.50% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.15% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.12% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.58% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.52% 86.33%
CHEMBL4208 P20618 Proteasome component C5 86.00% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.93% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.01% 92.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.01% 85.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.18% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.95% 94.45%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.71% 97.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.00% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.89% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.38% 92.50%

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.
There are no matching plants.

Cross-Links

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PubChem 6451158
LOTUS LTS0057511
wikiData Q105095229