[(3aR,4S,6E,10Z,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

Details

• Internal ID: ac3cd89d-24c4-458b-8ec3-d57518bcc54f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4S,6E,10Z,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)C=O
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1C/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C=O
• InChI: InChI=1S/C20H26O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h6,9-10,12,16-18,22H,3-5,7-8,11H2,1-2H3/b14-6+,15-9-/t12-,16+,17-,18-/m1/s1
• InChI Key: WKWZLJNTIWPTDF-URBCOMNISA-N
• Popularity: 0 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): 89.90 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
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL4072	P07858	Cathepsin B	87.74%	93.67%
CHEMBL2996	Q05655	Protein kinase C delta	85.15%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.32%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.24%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.07%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.82%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.30%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.25%	94.73%

Plants that contains it

• Lecocarpus pinnatifidus

Cross-Links

• PubChem: 163185878
• LOTUS: LTS0203335
• wikiData: Q105307780