2-(4-Hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate

Details

• Internal ID: 3e4d2c81-4162-413f-95ce-608e6918f7c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2-(4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl)prop-2-enyl acetate
• SMILES (Canonical): CC(=O)OCC(=C)C1CCC(=C)C2CCC(=C)C2C1O
• SMILES (Isomeric): CC(=O)OCC(=C)C1CCC(=C)C2CCC(=C)C2C1O
• InChI: InChI=1S/C17H24O3/c1-10-5-8-15(12(3)9-20-13(4)18)17(19)16-11(2)6-7-14(10)16/h14-17,19H,1-3,5-9H2,4H3
• InChI Key: ILBAHYUERMUZFJ-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): 46.50 Ų
• XlogP: 2.50

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	95.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.68%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.60%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.36%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.75%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.62%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162872411
• LOTUS: LTS0085838
• wikiData: Q105115062