rel-(4R,4aS,7S,7aR)-Hexahydro-4,7-dimethylcyclopenta[c]pyran-3(1H)-one

Details

• Internal ID: bdaba4e8-9566-45a3-94ac-38bf55838d73
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4R,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
• InChI: InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m0/s1
• InChI Key: LYEFRAMOOLOUKA-JQCXWYLXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60

Synonyms

• rel-(4R,4aS,7S,7aR)-Hexahydro-4,7-dimethylcyclopenta[c]pyran-3(1H)-one
• 1436-62-0

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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.21%	94.80%
CHEMBL4040	P28482	MAP kinase ERK2	87.42%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.84%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.93%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.77%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.58%	91.11%

Plants that contains it

• Nepeta erecta

Cross-Links

• PubChem: 10899082
• LOTUS: LTS0018957
• wikiData: Q103817094