[(3aS,4S,5R,6E,10E,11aS)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 3935a651-abae-441f-ad31-42f321699418
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,4S,5R,6E,10E,11aS)-3a,4-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O6/c1-6-12(3)18(22)26-16-13(4)9-7-8-11(2)10-15-20(24,17(16)21)14(5)19(23)25-15/h6,9-10,15-17,21,24H,5,7-8H2,1-4H3/b11-10+,12-6-,13-9+/t15-,16+,17-,20+/m0/s1
• InChI Key: CTVNMICJHWLINA-JHJFXPEQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40

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	98.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.28%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.55%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.61%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%

Plants that contains it

• Montanoa atriplicifolia

Cross-Links

• PubChem: 163026262
• LOTUS: LTS0085833
• wikiData: Q104970092