4,4-Dimethyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxolan-2-one

Details

• Internal ID: faf6f0c4-a7d1-409f-89f3-1b9374030e03
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4,4-dimethyl-3-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]oxolan-2-one
• InChI: InChI=1S/C12H20O8/c1-12(2)4-19-11(17)9(12)18-3-5-6(13)7(14)8(15)10(16)20-5/h5-10,13-16H,3-4H2,1-2H3
• InChI Key: GDSQVKRZOYJXNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₈
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.25
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8158	81.58%
Caco-2	-	0.8179	81.79%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8487	84.87%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8954	89.54%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8976	89.76%
P-glycoprotein inhibitior	-	0.9124	91.24%
P-glycoprotein substrate	-	0.9395	93.95%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.9424	94.24%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8815	88.15%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.9074	90.74%
CYP2C8 inhibition	-	0.9488	94.88%
CYP inhibitory promiscuity	-	0.9191	91.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6151	61.51%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9725	97.25%
Skin irritation	-	0.8525	85.25%
Skin corrosion	-	0.9518	95.18%
Ames mutagenesis	-	0.5955	59.55%
Human Ether-a-go-go-Related Gene inhibition	-	0.7541	75.41%
Micronuclear	-	0.8126	81.26%
Hepatotoxicity	-	0.7446	74.46%
skin sensitisation	-	0.8569	85.69%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.6007	60.07%
Estrogen receptor binding	-	0.5631	56.31%
Androgen receptor binding	-	0.6075	60.75%
Thyroid receptor binding	-	0.5895	58.95%
Glucocorticoid receptor binding	-	0.6705	67.05%
Aromatase binding	-	0.5100	51.00%
PPAR gamma	-	0.5142	51.42%
Honey bee toxicity	-	0.8332	83.32%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.6767	67.67%

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	96.82%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.59%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.29%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.63%	96.77%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.53%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.60%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%

Plants that contains it

• Lygodium japonicum

Cross-Links

• PubChem: 162989929
• LOTUS: LTS0049009
• wikiData: Q105006932