(1R,6E,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2,6,8,12(15)-tetraene-4,13-dione

Details

• Internal ID: 6e16b607-4348-4f30-a0f2-fa61c0d156ae
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1R,6E,8E)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2,6,8,12(15)-tetraene-4,13-dione
• SMILES (Canonical): CC1=CCCC2=CC(C3=C(C(=O)OC3=C1)C)OC2=O
• SMILES (Isomeric): C/C/1=C\CCC2=C[C@H](C/3=C(C(=O)O\C3=C1)C)OC2=O
• InChI: InChI=1S/C15H14O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h4,6-7,12H,3,5H2,1-2H3/b8-4+,11-6+/t12-/m1/s1
• InChI Key: ALHPETDJKFISPE-PERWZHRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.36%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.05%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.52%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.53%	90.93%

Plants that contains it

• Lindera aggregata

Cross-Links

• PubChem: 163185104
• LOTUS: LTS0018420
• wikiData: Q104914133