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

Details

• Internal ID: b9ebae55-31b2-4540-a1c3-dcf5f81dbf33
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: methyl (3aS,4S,5R,6E,9S,10E,11aR)-5-acetyloxy-4-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• SMILES (Canonical): CC1C(O1)(C)C(=O)OC2C3C(C=C(C(CC=C(C2OC(=O)C)C(=O)OC)O)C)OC(=O)C3=C
• SMILES (Isomeric): C[C@@H]1[C@](O1)(C)C(=O)O[C@H]2[C@@H]3[C@@H](/C=C(/[C@H](C/C=C(\[C@H]2OC(=O)C)/C(=O)OC)O)\C)OC(=O)C3=C
• InChI: InChI=1S/C23H28O10/c1-10-9-16-17(11(2)20(26)31-16)19(32-22(28)23(5)12(3)33-23)18(30-13(4)24)14(21(27)29-6)7-8-15(10)25/h7,9,12,15-19,25H,2,8H2,1,3-6H3/b10-9+,14-7+/t12-,15+,16-,17+,18-,19+,23-/m1/s1
• InChI Key: NWNXTGVGWMVCRM-HDNPXESBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₁₀
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.16824709 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 0.80

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
CHEMBL4040	P28482	MAP kinase ERK2	96.11%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.48%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.29%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.80%	93.03%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.76%	81.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.23%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.83%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	86.26%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.53%	94.73%
CHEMBL5028	O14672	ADAM10	83.26%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.94%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.11%	97.33%

Plants that contains it

• Melampodium leucanthum

Cross-Links

• PubChem: 163085760
• LOTUS: LTS0056235
• wikiData: Q105186704