(2R,3R,5E)-3-hydroxy-2-propan-2-yl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione

Details

• Internal ID: 9de6e2ca-65d7-4d52-a265-f1be5330c076
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2R,3R,5E)-3-hydroxy-2-propan-2-yl-3,7,8,9-tetrahydro-2H-oxecine-4,10-dione
• InChI: InChI=1S/C12H18O4/c1-8(2)12-11(15)9(13)6-4-3-5-7-10(14)16-12/h4,6,8,11-12,15H,3,5,7H2,1-2H3/b6-4+/t11-,12+/m0/s1
• InChI Key: HTIHXWSMUZXPRC-SJCWFQRBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9313	93.13%
Caco-2	-	0.5759	57.59%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7802	78.02%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9302	93.02%
P-glycoprotein inhibitior	-	0.9175	91.75%
P-glycoprotein substrate	-	0.9652	96.52%
CYP3A4 substrate	-	0.5261	52.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9024	90.24%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.9334	93.34%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.9247	92.47%
CYP2C8 inhibition	-	0.9816	98.16%
CYP inhibitory promiscuity	-	0.9877	98.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.7710	77.10%
Eye irritation	-	0.6376	63.76%
Skin irritation	-	0.5654	56.54%
Skin corrosion	-	0.7651	76.51%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8119	81.19%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7886	78.86%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5629	56.29%
Acute Oral Toxicity (c)	III	0.5087	50.87%
Estrogen receptor binding	-	0.5752	57.52%
Androgen receptor binding	-	0.8434	84.34%
Thyroid receptor binding	-	0.7990	79.90%
Glucocorticoid receptor binding	-	0.5271	52.71%
Aromatase binding	-	0.8728	87.28%
PPAR gamma	-	0.6596	65.96%
Honey bee toxicity	-	0.8854	88.54%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4910	49.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.38%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.28%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.96%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.59%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	80.99%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.33%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104330
• LOTUS: LTS0039820
• wikiData: Q105033446