2-(6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)propan-2-yl acetate

Details

• Internal ID: 5d25c620-bccf-4fe0-a7a6-aa172557e0c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2-(6-hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)propan-2-yl acetate
• InChI: InChI=1S/C17H26O4/c1-9-6-16(20)14(17(4,5)21-11(3)18)7-13-10(2)15(19)8-12(9)13/h9,12,14,16,20H,6-8H2,1-5H3
• InChI Key: PSVQRRSHJWNFPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.22%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.75%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.26%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%

Plants that contains it

• Daucus carota

Cross-Links

• PubChem: 75090583
• LOTUS: LTS0083920
• wikiData: Q105214417