(3aR,4R,5R,6S,6aR,9aR,9bR)-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: 476b6ce9-c7e4-457b-a23a-15ce433bc11b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: (3aR,4R,5R,6S,6aR,9aR,9bR)-4,5,6-trihydroxy-6,9-dimethyl-3-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
• InChI: InChI=1S/C15H20O5/c1-6-4-5-8-9(6)12-10(7(2)14(18)20-12)11(16)13(17)15(8,3)19/h4,8-13,16-17,19H,2,5H2,1,3H3/t8-,9+,10-,11-,12-,13-,15+/m1/s1
• InChI Key: LLYGEJGXQWZFGX-BMOVTVBKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.20

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	93.18%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.15%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.34%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.19%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.60%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.59%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	84.74%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%

Plants that contains it

• Anthemis plutonia

Cross-Links

• PubChem: 163045097
• LOTUS: LTS0120896
• wikiData: Q105153786