Piperogalone

Details

• Internal ID: 69090c3c-3365-4692-bc35-1051024a4fc3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione
• SMILES (Canonical): CC1=C(C(=C(C(=O)C1=O)CC=C(C)CCC=C(C)C)O)CC=C(C)C
• SMILES (Isomeric): CC1=C(C(=C(C(=O)C1=O)C/C=C(\C)/CCC=C(C)C)O)CC=C(C)C
• InChI: InChI=1S/C22H30O3/c1-14(2)8-7-9-16(5)11-13-19-21(24)18(12-10-15(3)4)17(6)20(23)22(19)25/h8,10-11,24H,7,9,12-13H2,1-6H3/b16-11+
• InChI Key: ZFMRRJZQXCKLEQ-LFIBNONCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.40

Synonyms

• 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-methyl-5-(3-methylbut-2-enyl)cyclohexa-3,5-diene-1,2-dione

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	93.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.79%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.64%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.62%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.02%	93.10%

Plants that contains it

• Peperomia galioides

Cross-Links

• PubChem: 10831180
• LOTUS: LTS0059811
• wikiData: Q105374365