methyl (3aS,4S,5S,6E,10Z,11aR)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-4-[(2S)-2-hydroxy-2-methyl-3-oxobutanoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

Details

• Internal ID: 30a5d8ac-7b16-40e3-87b0-9d97a4d73126
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: methyl (3aS,4S,5S,6E,10Z,11aR)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-4-[(2S)-2-hydroxy-2-methyl-3-oxobutanoyl]oxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• SMILES (Canonical): CC1=CC2C(C(C(C(=CCC1)C(=O)OC)OC(=O)C(C)C(C)O)OC(=O)C(C)(C(=O)C)O)C(=C)C(=O)O2
• SMILES (Isomeric): C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C(=O)OC)OC(=O)[C@H](C)[C@H](C)O)OC(=O)[C@](C)(C(=O)C)O)C(=C)C(=O)O2
• InChI: InChI=1S/C26H34O11/c1-12-9-8-10-17(24(31)34-7)20(36-22(29)13(2)15(4)27)21(37-25(32)26(6,33)16(5)28)19-14(3)23(30)35-18(19)11-12/h10-11,13,15,18-21,27,33H,3,8-9H2,1-2,4-7H3/b12-11-,17-10+/t13-,15+,18-,19+,20+,21+,26+/m1/s1
• InChI Key: AGOVRGTVIPXJEC-AIVFCXFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₁
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.21011190 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 1.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.65%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.38%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	92.36%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.48%	83.82%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.75%	97.14%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.70%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.03%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	85.51%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL5028	O14672	ADAM10	84.83%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.87%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.82%	96.47%

Plants that contains it

• Forsythia suspensa
• Millingtonia hortensis
• Tetragonotheca ludoviciana

Cross-Links

• PubChem: 162900883
• LOTUS: LTS0082158
• wikiData: Q105384303