PlantaeDB Logo
Login Sign-up

Isariotin M

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

Top
Internal ID 1816ba95-c801-44d2-b07e-bd2dabce0719
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (E)-N-[(1S,2S,2'R,3'S,5S,6S)-2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl]dodec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H35NO6/c1-3-4-5-6-7-8-9-10-11-12-18(25)23-15-14-22(29-21(15)26)17(24)13-16(27-2)19-20(22)28-19/h11-12,15-16,19-21,26H,3-10,13-14H2,1-2H3,(H,23,25)/b12-11+/t15-,16-,19-,20-,21+,22+/m0/s1
InChI Key DGRYDCBDRPFPAN-OCGBHROFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H35NO6
Molecular Weight 409.50 g/mol
Exact Mass 409.24643784 g/mol
Topological Polar Surface Area (TPSA) 97.40 Ų
XlogP 3.20

Synonyms

Top
(E)-N-[(1S,2S,2'R,3'S,5S,6S)-2'-hydroxy-5-methoxy-3-oxospiro[7-oxabicyclo[4.1.0]heptane-2,5'-oxolane]-3'-yl]dodec-2-enamide
(2E)-N-((1S,2S,4's,5S,5'r,6S)-5'-Hydroxy-5-methoxy-3-oxo-7-oxaspiro(bicyclo(4.1.0)heptane-2,2'-oxolane)-4'-yl)dodec-2-enimidate
(2E)-N-[(1S,2S,4's,5S,5'r,6S)-5'-Hydroxy-5-methoxy-3-oxo-7-oxaspiro[bicyclo[4.1.0]heptane-2,2'-oxolane]-4'-yl]dodec-2-enimidate
(E)-N-((1S,2S,2'R,3'S,5S,6S)-2'-hydroxy-5-methoxy-3-oxospiro(7-oxabicyclo(4.1.0)heptane-2,5'-oxolane)-3'-yl)dodec-2-enamide
RefChem:148904
CHEBI:204584

2D Structure

Top
2D Structure of Isariotin M

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 97.73% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 97.31% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 96.89% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.80% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.67% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.91% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.03% 97.79%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 87.68% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.22% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 85.00% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.17% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 83.91% 92.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.06% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.81% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.62% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.51% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.39% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.21% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.78% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.73% 92.86%

Plants that contains it

Top
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

Top
PubChem 102452713
LOTUS LTS0069818
wikiData Q77386787