(4R,6S,8R,10S,11E,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one

Details

• Internal ID: 32757f1b-3f3c-40bf-8a5f-129f2586c05d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4R,6S,8R,10S,11E,14S)-11-ethylidene-6-hydroxy-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-en-12-one
• SMILES (Canonical): CC=C1C2C3(C=CC4C3C(O2)OC(C4)O)OC1=O
• SMILES (Isomeric): C/C=C/1\[C@H]2C3(C=C[C@@H]4[C@@H]3[C@H](O2)O[C@@H](C4)O)OC1=O
• InChI: InChI=1S/C13H14O5/c1-2-7-10-13(18-11(7)15)4-3-6-5-8(14)16-12(17-10)9(6)13/h2-4,6,8-10,12,14H,5H2,1H3/b7-2+/t6-,8-,9+,10-,12-,13?/m0/s1
• InChI Key: DWWKELQVGKIHDR-UNHGWOMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25 g/mol
• Exact Mass: 250.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.40

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	97.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.87%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.30%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.71%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.03%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.01%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.74%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.05%	94.75%

Plants that contains it

• Allamanda cathartica

Cross-Links

• PubChem: 163187863
• LOTUS: LTS0267872
• wikiData: Q104990810