(3aS,7R,10E,11aS)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one

Details

• Internal ID: 1bda445e-0eb1-427a-88c5-1bb67355dd14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3aS,7R,10E,11aS)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CC2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2
• SMILES (Isomeric): C/C/1=C\[C@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2
• InChI: InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14-/m0/s1
• InChI Key: IXRHWRRLTANMPL-XQNFUXABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.08%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.93%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.91%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%

Plants that contains it

• Artemisia genipi
• Magnolia grandiflora

Cross-Links

• PubChem: 13895608
• LOTUS: LTS0072043
• wikiData: Q105122443