[(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate

Details

• Internal ID: 80d604d5-4dc5-4f0d-958f-b2d2f20626e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3S,3aR,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
• SMILES (Canonical): CC1C2CCC(=C)C3CC(C(=C)C3C2OC1=O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)OC(=O)C
• InChI: InChI=1S/C17H22O4/c1-8-5-6-12-9(2)17(19)21-16(12)15-10(3)14(7-13(8)15)20-11(4)18/h9,12-16H,1,3,5-7H2,2,4H3/t9-,12+,13-,14-,15-,16-/m0/s1
• InChI Key: SQNNWZYJAHLOGG-ABSBZMSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.97%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.35%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.02%	91.19%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.32%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.27%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.21%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.80%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.89%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.94%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.35%	93.04%
CHEMBL1951	P21397	Monoamine oxidase A	80.29%	91.49%
CHEMBL2581	P07339	Cathepsin D	80.16%	98.95%

Plants that contains it

• Dolomiaea souliei

Cross-Links

• PubChem: 163057896
• LOTUS: LTS0082201
• wikiData: Q105258215