Microhelenins

Details

Top
Internal ID 3cee4f5e-3411-4a1a-aa3d-141323001c66
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione
SMILES (Canonical) CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2
SMILES (Isomeric) CC1CC2C(CC34C1C(CC3=O)OC4)C(=C)C(=O)O2
InChI InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3
InChI Key UAYKGHBWLFRCCG-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 1.20

Synonyms

Top
61490-63-9
Microhelenins
9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione
Microhelenin D
5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR,4aS,7R,7aS,8R,9aR)-
5H-4a,7-Ethano-4H-cyclohepta(1,2-b:4,5-c')difuran-2,11(3H)-dione, hexahydro-8-methyl-3-methylene-, (3aR-(3aalpha,4aalpha,7alpha,7aalpha,8alpha,9aalpha))-

2D Structure

Top
2D Structure of Microhelenins

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.29% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.55% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.99% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.82% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.50% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.13% 97.79%

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.
Helenium microcephalum

Cross-Links

Top
PubChem 162945
LOTUS LTS0135812
wikiData Q105269132