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
• 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: 5 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
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

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 (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.8474	84.74%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8941	89.41%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8665	86.65%
P-glycoprotein inhibitior	-	0.9393	93.93%
P-glycoprotein substrate	-	0.9490	94.90%
CYP3A4 substrate	-	0.7116	71.16%
CYP2C9 substrate	+	0.7396	73.96%
CYP2D6 substrate	-	0.8707	87.07%
CYP3A4 inhibition	-	0.9530	95.30%
CYP2C9 inhibition	-	0.7045	70.45%
CYP2C19 inhibition	-	0.6991	69.91%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.7568	75.68%
CYP2C8 inhibition	-	0.9651	96.51%
CYP inhibitory promiscuity	-	0.8529	85.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.7184	71.84%
Eye corrosion	-	0.8830	88.30%
Eye irritation	+	0.5803	58.03%
Skin irritation	-	0.5382	53.82%
Skin corrosion	-	0.8823	88.23%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6537	65.37%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.6329	63.29%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.7802	78.02%
Estrogen receptor binding	-	0.9130	91.30%
Androgen receptor binding	-	0.5498	54.98%
Thyroid receptor binding	-	0.6477	64.77%
Glucocorticoid receptor binding	-	0.8450	84.50%
Aromatase binding	-	0.8372	83.72%
PPAR gamma	-	0.8067	80.67%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9043	90.43%

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