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

Details

• Internal ID: b4324b90-f308-4b48-bbe9-dab471ff2708
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3aR,5E,9E,11aS)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-10-carbaldehyde
• SMILES (Canonical): CC1=CCC2C(CC(=CCC1)C=O)OC(=O)C2=C
• SMILES (Isomeric): C/C/1=C\C[C@H]2[C@H](C/C(=C\CC1)/C=O)OC(=O)C2=C
• InChI: InChI=1S/C15H18O3/c1-10-4-3-5-12(9-16)8-14-13(7-6-10)11(2)15(17)18-14/h5-6,9,13-14H,2-4,7-8H2,1H3/b10-6+,12-5+/t13-,14+/m1/s1
• InChI Key: OXOKNXVZMNZEGP-PMIMHCCVSA-N
• Popularity: 0 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	96.72%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.48%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.04%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.58%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.45%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%

Plants that contains it

• Schkuhria schkuhrioides

Cross-Links

• PubChem: 162967800
• LOTUS: LTS0207962
• wikiData: Q105202823