Armexifolin

Details

• Internal ID: df84e6cf-8826-4d77-ae89-c472fd48bc07
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
• SMILES (Canonical): CC1=C2C3C(CCC2(C(CC1=O)O)C)C(=C)C(=O)O3
• SMILES (Isomeric): CC1=C2C3C(CCC2(C(CC1=O)O)C)C(=C)C(=O)O3
• InChI: InChI=1S/C15H18O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9,11,13,17H,1,4-6H2,2-3H3
• InChI Key: QPXLDBMZJNDASA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.80

Synonyms

• (3aS)-3abeta,5,5a,6,7,9balpha-Hexahydro-6beta-hydroxy-5aalpha,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione
• 1-Epiludovicin C
• 1-Epi-Ludovicin C
• CHEBI:174461
• [3aS-(3aalpha,5abeta,6beta,9bbeta)]-3a,5,5a,6,7,9b-Hexahydro-6-hydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2,8(3H,4H)-dione
• 6-hydroxy-5a,9-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• 6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzouran-2,8-dione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.58%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.19%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.95%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	84.02%	97.05%
CHEMBL2996	Q05655	Protein kinase C delta	83.15%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.20%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	82.03%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.01%	93.04%

Plants that contains it

• Artemisia anomala
• Artemisia ludoviciana
• Chamaemelum fuscatum
• Tanacetum densum
• Tanacetum praeteritum

Cross-Links

• PubChem: 13918461
• LOTUS: LTS0136381
• wikiData: Q104403002