(4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl) 2-methylbut-2-enoate

Details

• Internal ID: ebf9ca8d-4162-4122-b2c4-b001789e3fc0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(=C2CC(=O)C(=CC2C1C(C)C)C)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC(=C2CC(=O)C(=CC2C1C(C)C)C)C
• InChI: InChI=1S/C20H28O3/c1-7-12(4)20(22)23-18-9-13(5)15-10-17(21)14(6)8-16(15)19(18)11(2)3/h7-8,11,16,18-19H,9-10H2,1-6H3
• InChI Key: KSNCJWJBHSJBQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70

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
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.69%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.28%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.70%	93.03%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	81.42%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%

Plants that contains it

• Heterotheca grandiflora

Cross-Links

• PubChem: 162956300
• LOTUS: LTS0072134
• wikiData: Q105145504