[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate

Details

• Internal ID: 3721ef3b-61b3-4ae7-922a-51d16472b2ea
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
• SMILES (Canonical): CC1=CC(C2C(CC(=C)C(=O)CC1)OC(=O)C2=C)OC(=O)C
• SMILES (Isomeric): C/C/1=C\[C@H]([C@H]2[C@H](CC(=C)C(=O)CC1)OC(=O)C2=C)OC(=O)C
• InChI: InChI=1S/C17H20O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h7,14-16H,2-3,5-6,8H2,1,4H3/b9-7+/t14-,15+,16+/m1/s1
• InChI Key: PWCPLQYPMUQINQ-HHMSCZKGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.70

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	90.84%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.04%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.61%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.68%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.44%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%

Plants that contains it

• Tanacetum densum

Cross-Links

• PubChem: 162881065
• LOTUS: LTS0201007
• wikiData: Q105215753