9-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

Details

• Internal ID: ab25a716-aa88-4566-9e2a-a7eac7e34ce3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: 9-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
• InChI: InChI=1S/C15H22O4/c1-8-3-4-10-9(2)14(18)19-13(10)15(7-16)11(8)5-6-12(15)17/h8,10-13,16-17H,2-7H2,1H3
• InChI Key: WHRVEOYAUAOADS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.55%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.88%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	86.85%	95.93%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	83.19%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.15%	94.45%

Plants that contains it

• Rudbeckia grandiflora

Cross-Links

• PubChem: 14137521
• LOTUS: LTS0063625
• wikiData: Q105305772