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

Details

• Internal ID: dea02108-7cb8-4b19-beb0-0b5563f16465
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2-(3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enyl acetate
• SMILES (Canonical): CC1CCC(CC2=C(C(=O)CC12)C)C(=C)COC(=O)C
• SMILES (Isomeric): CC1CCC(CC2=C(C(=O)CC12)C)C(=C)COC(=O)C
• InChI: InChI=1S/C17H24O3/c1-10-5-6-14(11(2)9-20-13(4)18)7-16-12(3)17(19)8-15(10)16/h10,14-15H,2,5-9H2,1,3-4H3
• InChI Key: GZPURHLBWSYNHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.00

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	94.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.77%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.20%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.18%	94.80%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.29%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.11%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.46%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	83.70%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.78%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.47%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 163001894
• LOTUS: LTS0046260
• wikiData: Q105024504