(7-Acetyl-1,8a-dimethyl-6-oxo-1,2,3,4,4a,5-hexahydronaphthalen-2-yl) 2-methylprop-2-enoate

Details

• Internal ID: 58350fc9-f02d-4510-bba7-e550987ba3ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (7-acetyl-1,8a-dimethyl-6-oxo-1,2,3,4,4a,5-hexahydronaphthalen-2-yl) 2-methylprop-2-enoate
• SMILES (Canonical): CC1C(CCC2C1(C=C(C(=O)C2)C(=O)C)C)OC(=O)C(=C)C
• SMILES (Isomeric): CC1C(CCC2C1(C=C(C(=O)C2)C(=O)C)C)OC(=O)C(=C)C
• InChI: InChI=1S/C18H24O4/c1-10(2)17(21)22-16-7-6-13-8-15(20)14(12(4)19)9-18(13,5)11(16)3/h9,11,13,16H,1,6-8H2,2-5H3
• InChI Key: LLFNQWDJWWUKMU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₄
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.16745924 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 3.20

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
CHEMBL4040	P28482	MAP kinase ERK2	96.17%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	92.74%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.26%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.73%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	82.09%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.15%	92.94%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 163009428
• LOTUS: LTS0238985
• wikiData: Q105153495