(3aS,6aR,8S,9aR,9bS)-8-methyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

Details

• Internal ID: 58640869-732b-4be5-925f-53c9fb7f1166
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aS,6aR,8S,9aR,9bS)-8-methyl-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): CC1CC2C(C1=C)C3C(CCC2=C)C(=C)C(=O)O3
• SMILES (Isomeric): C[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3
• InChI: InChI=1S/C16H20O2/c1-8-5-6-12-11(4)16(17)18-15(12)14-10(3)9(2)7-13(8)14/h9,12-15H,1,3-7H2,2H3/t9-,12-,13-,14-,15-/m0/s1
• InChI Key: BTSWHLURRDXRKW-IRKCQTEASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90

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
CHEMBL3137262	O60341	LSD1/CoREST complex	91.41%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.69%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.95%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.69%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.27%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	82.41%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.49%	100.00%

Plants that contains it

• Fitchia speciosa

Cross-Links

• PubChem: 163043836
• LOTUS: LTS0217196
• wikiData: Q104945850