Acetylexidonin

Details

• Internal ID: c95fca2c-3413-4da4-91a7-b3ebd9acc499
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1R,1'S,3'R,5S,6R,7R,9S)-3',7-diacetyloxy-6',6'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(CCC(C12COC(=O)C34C2C(CC(C3)C(=C)C4=O)OC(=O)C)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@]2(COC(=O)[C@@]34[C@@H]2[C@@H](C[C@H](C3)C(=C)C4=O)OC(=O)C)[C@@H](CCC1(C)C)OC(=O)C
• InChI: InChI=1S/C26H34O9/c1-13-17-9-18(34-15(3)28)21-25(10-17,22(13)30)23(31)33-12-26(21)19(11-32-14(2)27)24(5,6)8-7-20(26)35-16(4)29/h17-21H,1,7-12H2,2-6H3/t17-,18-,19+,20-,21+,25-,26-/m1/s1
• InChI Key: NTUFNQHMUNCGDR-GXXZVAHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₉
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.22028266 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 2.70

Synonyms

• 116368-90-2
• FS-7658

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.06%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.54%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.85%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.47%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.27%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.90%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.69%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	86.20%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.04%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.71%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.44%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.39%	93.04%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.68%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.57%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.13%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.74%	94.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.59%	97.28%

Plants that contains it

• Isodon japonicus

Cross-Links

• PubChem: 102004752
• LOTUS: LTS0161098
• wikiData: Q105185661