Microhelenin A

Details

• Internal ID: 71b4dad0-7671-4cff-9100-eb27303bf6bd
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1S,3R,7R,9R,10S,11R)-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): C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](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/t7-,9-,10-,11-,13-,15+/m1/s1
• InChI Key: UAYKGHBWLFRCCG-CBPBZNKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• 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

• C09508
• CHEBI:6926
• DTXSID30977059
• Q27107362
• (1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione
• 8-methyl-3-methylidenehexahydro-4h-7,4a-(epoxymethano)azuleno[6,5-b]furan-2,5(3h,3ah)-dione

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Helenium microcephalum

Cross-Links

• PubChem: 5462436
• LOTUS: LTS0039411
• wikiData: Q27107362