2-(3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl)prop-2-enoic acid

Details

• Internal ID: d3ffe466-6347-4a86-b4c3-bc1e90b9b687
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Pseudoguaianes
• IUPAC Name: 2-(3-acetyloxy-3a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-azulen-5-yl)prop-2-enoic acid
• SMILES (Canonical): CC1CCC(CC2(C1CCC2OC(=O)C)C)C(=C)C(=O)O
• SMILES (Isomeric): CC1CCC(CC2(C1CCC2OC(=O)C)C)C(=C)C(=O)O
• InChI: InChI=1S/C17H26O4/c1-10-5-6-13(11(2)16(19)20)9-17(4)14(10)7-8-15(17)21-12(3)18/h10,13-15H,2,5-9H2,1,3-4H3,(H,19,20)
• InChI Key: JSANAILUYYDJOG-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: 3.80

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	97.17%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.51%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	91.32%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.07%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.41%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.14%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.56%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.40%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.29%	92.50%

Plants that contains it

• Calea sickii

Cross-Links

• PubChem: 162888799
• LOTUS: LTS0165145
• wikiData: Q105134227