[(3aR,4S,6E,10Z,11aS)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate

Details

• Internal ID: 978beba8-1431-48a1-9f59-4b6a1a5cf6b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4S,6E,10Z,11aS)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
• InChI: InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+/m0/s1
• InChI Key: NOZAJYKZMCFNFG-XUITZDHBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.90

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	95.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.86%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.60%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.07%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.52%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%

Plants that contains it

• Brachylaena elliptica

Cross-Links

• PubChem: 163039290
• LOTUS: LTS0115596
• wikiData: Q105182912