[(1S,2R,3R,5S,9S,10S,11R,12R,13S)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate

Details

• Internal ID: 592a92e7-4048-433d-bae7-e5a59ddc13e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(1S,2R,3R,5S,9S,10S,11R,12R,13S)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
• InChI: InChI=1S/C17H21ClO7/c1-6-8-5-9(23-7(2)19)16(4,22)17-11(10(8)24-14(6)20)15(3,21)12(18)13(17)25-17/h8-13,21-22H,1,5H2,2-4H3/t8-,9+,10-,11-,12+,13+,15+,16+,17-/m0/s1
• InChI Key: WZHNDBOONHRJEN-JQYQDLBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁ClO₇
• Molecular Weight: 372.80 g/mol
• Exact Mass: 372.0975807 g/mol
• Topological Polar Surface Area (TPSA): 106.00 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.08%	85.14%

Plants that contains it

• Achillea clavennae

Cross-Links

• PubChem: 162846246
• LOTUS: LTS0211295
• wikiData: Q105323172