(3aS,5Z,9E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde

Details

• Internal ID: d03739cb-5d7e-4f00-a22b-419756dc3f29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aS,5Z,9E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde
• InChI: InChI=1S/C15H18O3/c1-10-4-3-5-12(9-16)6-7-13-11(2)15(17)18-14(13)8-10/h4,6,9,13-14H,2-3,5,7-8H2,1H3/b10-4+,12-6-/t13-,14+/m0/s1
• InChI Key: QGQADWRNOSFXOZ-PQSCSFHGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20

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	97.59%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.88%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.64%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.78%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.67%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.42%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.17%	94.73%

Plants that contains it

• Liabum eggersii

Cross-Links

• PubChem: 163078941
• LOTUS: LTS0115778
• wikiData: Q105220548