[(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

Details

• Internal ID: 478264d2-c676-49ef-92bf-cc86c9483baf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: [(3aR,4S,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1CC2(C(C=CC(C2C3C1C(=C)C(=O)O3)(C)O)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1C[C@]2([C@@H](C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)O)C
• InChI: InChI=1S/C19H26O6/c1-9(2)16(21)24-11-8-18(4)12(20)6-7-19(5,23)15(18)14-13(11)10(3)17(22)25-14/h6-7,9,11-15,20,23H,3,8H2,1-2,4-5H3/t11-,12+,13+,14-,15+,18-,19+/m0/s1
• InChI Key: CUXWBBKXGFYYOG-CWKRJGQWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.86%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	97.50%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.01%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.65%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.89%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.44%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.21%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.14%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.37%	92.62%
CHEMBL1951	P21397	Monoamine oxidase A	80.52%	91.49%

Plants that contains it

• Chamaemelum fuscatum

Cross-Links

• PubChem: 162877323
• LOTUS: LTS0101327
• wikiData: Q104970565