methyl (3aS,4S,5S,6E,10R,11R,11aS)-11-hydroxy-4-[(Z)-2-(hydroxymethyl)but-2-enoyl]oxy-5-[(2S)-2-methylbutoxy]-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-6-carboxylate

Details

• Internal ID: 074fe5bc-6183-45d2-93c7-5552ff3a9c25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: methyl (3aS,4S,5S,6E,10R,11R,11aS)-11-hydroxy-4-[(Z)-2-(hydroxymethyl)but-2-enoyl]oxy-5-[(2S)-2-methylbutoxy]-3-methylidene-2-oxospiro[4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-6-carboxylate
• SMILES (Canonical): CCC(C)COC1C(C2C(C(C3(CCC=C1C(=O)OC)CO3)O)OC(=O)C2=C)OC(=O)C(=CC)CO
• SMILES (Isomeric): CC[C@H](C)CO[C@@H]/1[C@H]([C@@H]2[C@@H]([C@H]([C@@]3(CC/C=C1/C(=O)OC)CO3)O)OC(=O)C2=C)OC(=O)/C(=C\C)/CO
• InChI: InChI=1S/C26H36O10/c1-6-14(3)12-33-19-17(25(31)32-5)9-8-10-26(13-34-26)22(28)21-18(15(4)23(29)36-21)20(19)35-24(30)16(7-2)11-27/h7,9,14,18-22,27-28H,4,6,8,10-13H2,1-3,5H3/b16-7-,17-9+/t14-,18+,19-,20-,21-,22+,26+/m0/s1
• InChI Key: SXWDGOYRNVJIPY-GHACRGSDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₁₀
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.23084734 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 1.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.04%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.27%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	91.71%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.25%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.18%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	86.67%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.59%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.26%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	86.08%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	85.96%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.64%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.42%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.36%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.21%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.02%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.74%	95.56%
CHEMBL5028	O14672	ADAM10	82.71%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.30%	95.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.30%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.11%	92.62%

Plants that contains it

• Tetragonotheca ludoviciana

Cross-Links

• PubChem: 163061030
• LOTUS: LTS0084003
• wikiData: Q105263366