Germicidin B

Details

• Internal ID: edaa7c96-b57a-4049-a096-b3d8df2cee52
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-ethyl-4-hydroxy-6-propan-2-ylpyran-2-one
• SMILES (Canonical): CCC1=C(C=C(OC1=O)C(C)C)O
• SMILES (Isomeric): CCC1=C(C=C(OC1=O)C(C)C)O
• InChI: InChI=1S/C10H14O3/c1-4-7-8(11)5-9(6(2)3)13-10(7)12/h5-6,11H,4H2,1-3H3
• InChI Key: SZBDLUWYHDLLAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10

Synonyms

• 150973-78-7
• 3-ethyl-4-hydroxy-6-propan-2-ylpyran-2-one
• 3-ethyl-4-hydroxy-6-(propan-2-yl)-2H-pyran-2-one
• SCHEMBL17866851
• DTXSID801336197
• J-008797

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	95.65%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.05%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.03%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.41%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.20%	89.34%
CHEMBL2535	P11166	Glucose transporter	81.63%	98.75%

Plants that contains it

• Atropa belladonna
• Mandragora officinarum
• Physochlaina orientalis

Cross-Links

• PubChem: 86169826
• LOTUS: LTS0093133
• wikiData: Q105310195