(3aR,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one

Details

• Internal ID: d21624d8-61e9-46d0-9694-acbdaa0f64d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aR,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
• SMILES (Canonical): CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/[C@@H]2[C@H](CC1)C(=C)C(=O)O2)/C
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m1/s1
• InChI Key: HRYLQFBHBWLLLL-QJAKHLMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.10

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	93.19%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.99%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.88%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.88%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.61%	99.23%

Plants that contains it

• Conocephalum japonicum
• Lactuca sativa
• Salmea scandens
• Vernonia arkansana

Cross-Links

• PubChem: 162416062
• LOTUS: LTS0044768
• wikiData: Q105032898