8,12-Epoxy-4(15),7,11-eudesmatrien-1-one

Details

• Internal ID: 93c87aa0-06a9-4ced-bac4-741b76239253
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3,8a-dimethyl-5-methylidene-4a,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-8-one
• SMILES (Canonical): CC1=COC2=C1CC3C(=C)CCC(=O)C3(C2)C
• SMILES (Isomeric): CC1=COC2=C1CC3C(=C)CCC(=O)C3(C2)C
• InChI: InChI=1S/C15H18O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h8,12H,1,4-7H2,2-3H3
• InChI Key: AKNPMCISDQNRFC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 2.30

Synonyms

• CHEBI:197091
• 3,8a-dimethyl-5-methylidene-4a,6,7,9-tetrahydro-4H-benzo[][1]benzouran-8-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.66%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.66%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.82%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.66%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.40%	85.11%
CHEMBL2996	Q05655	Protein kinase C delta	81.23%	97.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.73%	93.40%

Plants that contains it

• Smyrnium olusatrum

Cross-Links

• PubChem: 131751397
• LOTUS: LTS0064616
• wikiData: Q104913748