[(1S,4S,5R,6S,9S,10S,11S,12R,13R)-12-chloro-11-hydroxy-2,2,6,11-tetramethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] acetate

Details

• Internal ID: 7f7a2850-c39a-42d6-9168-b0c4c6ac5d5c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(1S,4S,5R,6S,9S,10S,11S,12R,13R)-12-chloro-11-hydroxy-2,2,6,11-tetramethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] acetate
• SMILES (Canonical): CC1C2C(CC(C34C(C2OC1=O)C(C(C3O4)Cl)(C)O)(C)C)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](CC([C@@]34[C@@H]([C@H]2OC1=O)[C@]([C@@H]([C@@H]3O4)Cl)(C)O)(C)C)OC(=O)C
• InChI: InChI=1S/C18H25ClO6/c1-7-10-9(23-8(2)20)6-16(3,4)18-12(11(10)24-15(7)21)17(5,22)13(19)14(18)25-18/h7,9-14,22H,6H2,1-5H3/t7-,9-,10+,11-,12-,13+,14-,17-,18+/m0/s1
• InChI Key: GYJPVLCGWHSLHU-DOXVLSEESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅ClO₆
• Molecular Weight: 372.80 g/mol
• Exact Mass: 372.1339662 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 1.80

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	93.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.12%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.00%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL4072	P07858	Cathepsin B	82.71%	93.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.45%	85.14%

Plants that contains it

• Ambrosia artemisiifolia

Cross-Links

• PubChem: 162992226
• LOTUS: LTS0224603
• wikiData: Q105023847