Gloiosiphone B

Details

• Internal ID: 4cbd05cc-d3df-4832-8870-a7ad4c720c2c
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 2-hydroxy-2-(methoxymethyl)oxolan-3-one
• SMILES (Canonical): COCC1(C(=O)CCO1)O
• SMILES (Isomeric): COCC1(C(=O)CCO1)O
• InChI: InChI=1S/C6H10O4/c1-9-4-6(8)5(7)2-3-10-6/h8H,2-4H2,1H3
• InChI Key: PKMXEIHYLHQMPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₄
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.05790880 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL442684

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7967	79.67%
Caco-2	+	0.7450	74.50%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7926	79.26%
OATP2B1 inhibitior	-	0.8423	84.23%
OATP1B1 inhibitior	+	0.9694	96.94%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9576	95.76%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9833	98.33%
CYP3A4 substrate	-	0.5607	56.07%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.8943	89.43%
CYP2C19 inhibition	-	0.8448	84.48%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	-	0.9025	90.25%
CYP2C8 inhibition	-	0.9740	97.40%
CYP inhibitory promiscuity	-	0.9823	98.23%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6112	61.12%
Eye corrosion	-	0.9508	95.08%
Eye irritation	+	0.9372	93.72%
Skin irritation	-	0.7376	73.76%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.6691	66.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.7471	74.71%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.9091	90.91%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7556	75.56%
Acute Oral Toxicity (c)	III	0.6384	63.84%
Estrogen receptor binding	-	0.8549	85.49%
Androgen receptor binding	-	0.7174	71.74%
Thyroid receptor binding	-	0.8600	86.00%
Glucocorticoid receptor binding	-	0.9060	90.60%
Aromatase binding	-	0.8678	86.78%
PPAR gamma	-	0.9026	90.26%
Honey bee toxicity	-	0.9559	95.59%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.6442	64.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.45%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.38%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	82.70%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427622
• LOTUS: LTS0174298
• wikiData: Q105210500