(3R,3aR,6R,6aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione

Details

• Internal ID: 294b97b3-85c3-40cf-83a4-a7930c0237a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3R,3aR,6R,6aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
• InChI: InChI=1S/C15H20O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6-7,9-10,12-14H,4-5H2,1-3H3/t7-,9-,10-,12-,13-,14+/m1/s1
• InChI Key: FJKWKEZAHVWIOR-WPQUGDPHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 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
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.23%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.79%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.13%	91.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%
CHEMBL3568	P29475	Nitric-oxide synthase, brain	80.07%	95.46%

Plants that contains it

• Carpesium abrotanoides

Cross-Links

• PubChem: 163007859
• LOTUS: LTS0168301
• wikiData: Q104996186