[(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate

Details

• Internal ID: 96550726-7a5f-48fe-a882-df4931897837
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4S,6Z,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
• InChI: InChI=1S/C17H22O6/c1-10-16-14(22-11(2)20)6-12(8-18)4-3-5-13(9-19)7-15(16)23-17(10)21/h4,7,14-16,18-19H,1,3,5-6,8-9H2,2H3/b12-4-,13-7-/t14-,15+,16+/m0/s1
• InChI Key: ZXKYODRDFWLGBW-RGCSGKGMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: -0.10

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	96.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.41%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.12%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.09%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.09%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.95%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%

Plants that contains it

• Dicoma anomala

Cross-Links

• PubChem: 14466102
• LOTUS: LTS0133837
• wikiData: Q105385588