(8aR)-3,5,8a-trimethyl-6,9-dihydrobenzo[f][1]benzofuran-4-one

Details

• Internal ID: 2ecffe93-fc05-4f02-a386-189da57535b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (8aR)-3,5,8a-trimethyl-6,9-dihydrobenzo[f][1]benzofuran-4-one
• InChI: InChI=1S/C15H16O2/c1-9-5-4-6-15(3)7-11-12(10(2)8-17-11)14(16)13(9)15/h4,6,8H,5,7H2,1-3H3/t15-/m0/s1
• InChI Key: ZAUXXSQCVPKKPE-HNNXBMFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 3.10

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	95.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.26%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.73%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.67%	96.38%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.64%	96.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.32%	96.77%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.55%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	85.51%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.01%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.91%	94.00%
CHEMBL3180	O00748	Carboxylesterase 2	80.85%	90.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.84%	86.00%

Plants that contains it

• Commiphora myrrha

Cross-Links

• PubChem: 162897448
• LOTUS: LTS0085063
• wikiData: Q105370162