Teupernin A

Details

• Internal ID: 5d3cdfe2-2458-41e3-9e29-585e223fe74b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 5'-(furan-3-yl)-8-methylspiro[1,3a,4,5,6,6a-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione
• SMILES (Canonical): CC1=CC(=O)C23COC(=O)C2CCCC3C14CC(OC4=O)C5=COC=C5
• SMILES (Isomeric): CC1=CC(=O)C23COC(=O)C2CCCC3C14CC(OC4=O)C5=COC=C5
• InChI: InChI=1S/C20H20O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-7,9,13-15H,2-4,8,10H2,1H3
• InChI Key: GZBSBCREEZLVBM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 1.50

Synonyms

• 135650-34-9
• 5'-(furan-3-yl)-8-methylspiro[1,3a,4,5,6,6a-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione
• DTXSID00929101
• 5'-(Furan-3-yl)-8-methyl-4,5,6,6a-tetrahydro-1H,10H-spiro[naphtho[1,8a-c]furan-7,3'-oxolane]-2',3,10(3aH)-trione

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.44%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.39%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.18%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.02%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.65%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.40%	98.95%

Plants that contains it

• Teucrium pernyi

Cross-Links

• PubChem: 195812
• LOTUS: LTS0054264
• wikiData: Q82903943