Epieriocalyxin A

Details

• Internal ID: 5714a210-b345-4e1c-8f46-319be9e68993
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1S,1'R,5S,6S,9R,10R)-2',2',10-trimethyl-2,5',11-trioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohex-3-ene]-1'-carbaldehyde
• SMILES (Canonical): CC1C2CCC3C(C2)(C1=O)C(=O)OCC34C(C(C=CC4=O)(C)C)C=O
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@@]34[C@@H](C(C=CC4=O)(C)C)C=O
• InChI: InChI=1S/C20H24O5/c1-11-12-4-5-13-19(8-12,16(11)23)17(24)25-10-20(13)14(9-21)18(2,3)7-6-15(20)22/h6-7,9,11-14H,4-5,8,10H2,1-3H3/t11-,12-,13-,14-,19+,20+/m1/s1
• InChI Key: NTFGUZQAIRRLSN-OIOWRWDRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 77.50 Ų
• XlogP: 2.20

Synonyms

• epi-Eriocalyxin A
• 191545-24-1
• AKOS032961595
• Spiro[4-cyclohexene-1,4'(3'H)-[1H-7,9a]methanocyclohepta[c]pyran]-2-carboxaldehyde, 4'a,5',6',7',8',9'-hexahydro-3,3,8'-trimethyl-1',6,9'-trioxo-, [4'S-[4'(S*),4'a,7',8',9'a]]-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.54%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.27%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL240	Q12809	HERG	83.34%	89.76%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.92%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%

Plants that contains it

• Isodon eriocalyx

Cross-Links

• PubChem: 124350731
• LOTUS: LTS0103052
• wikiData: Q105185417