Germicidin O

Details

• Internal ID: c067bf2a-4013-4c3c-bbdf-3e6b9a8adcc6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-6-[(2R,3R)-3-hydroxybutan-2-yl]-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C11H16O4/c1-5(8(4)12)10-6(2)9(13)7(3)11(14)15-10/h5,8,12-13H,1-4H3/t5-,8-/m1/s1
• InChI Key: NNNBCYAVKDGOLY-SVGQVSJJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 4-hydroxy-6-[(2R,3R)-3-hydroxybutan-2-yl]-3,5-dimethylpyran-2-one
• 4-hydroxy-6-((2R,3R)-3-hydroxybutan-2-yl)-3,5-dimethylpyran-2-one
• RefChem:143044
• CHEBI:208451

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9316	93.16%
Caco-2	+	0.5681	56.81%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8707	87.07%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9150	91.50%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.9348	93.48%
CYP3A4 substrate	-	0.6114	61.14%
CYP2C9 substrate	+	0.6576	65.76%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.8937	89.37%
CYP2C9 inhibition	-	0.9090	90.90%
CYP2C19 inhibition	-	0.9414	94.14%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.8647	86.47%
CYP2C8 inhibition	-	0.9638	96.38%
CYP inhibitory promiscuity	-	0.8637	86.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8439	84.39%
Carcinogenicity (trinary)	Non-required	0.7410	74.10%
Eye corrosion	-	0.8309	83.09%
Eye irritation	-	0.7829	78.29%
Skin irritation	+	0.5637	56.37%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7504	75.04%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8310	83.10%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6403	64.03%
Acute Oral Toxicity (c)	II	0.5031	50.31%
Estrogen receptor binding	-	0.5359	53.59%
Androgen receptor binding	-	0.6490	64.90%
Thyroid receptor binding	+	0.6062	60.62%
Glucocorticoid receptor binding	-	0.4900	49.00%
Aromatase binding	-	0.6907	69.07%
PPAR gamma	-	0.5498	54.98%
Honey bee toxicity	-	0.9230	92.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8458	84.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.08%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.67%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.14%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.77%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.08%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.67%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.11%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.61%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682995
• LOTUS: LTS0141637
• wikiData: Q105182217