[8a-hydroxy-6-(hydroxymethyl)-3a-methyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 2-methylbut-2-enoate

Details

• Internal ID: 299629ec-e8eb-4dca-9b41-45d93fac3890
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [8a-hydroxy-6-(hydroxymethyl)-3a-methyl-3-oxo-1-propan-2-yl-2,4,7,8-tetrahydro-1H-azulen-4-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C20H30O5/c1-6-13(4)18(23)25-17-9-14(11-21)7-8-20(24)15(12(2)3)10-16(22)19(17,20)5/h6,9,12,15,17,21,24H,7-8,10-11H2,1-5H3
• InChI Key: UXXJAHJNHYCPJW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.58%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	91.32%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.74%	82.69%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.79%	91.24%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.53%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.35%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	80.90%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.68%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.39%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.22%	100.00%

Plants that contains it

• Ferula sinaica

Cross-Links

• PubChem: 162917859
• LOTUS: LTS0103313
• wikiData: Q105281161