5-[[(2R)-5-oxopyrrolidin-2-yl]oxymethyl]furan-2-carbaldehyde

Details

• Internal ID: 212b30f9-bf57-4224-8dd4-49cfc617f541
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-[[(2R)-5-oxopyrrolidin-2-yl]oxymethyl]furan-2-carbaldehyde
• SMILES (Canonical): C1CC(=O)NC1OCC2=CC=C(O2)C=O
• SMILES (Isomeric): C1CC(=O)N[C@@H]1OCC2=CC=C(O2)C=O
• InChI: InChI=1S/C10H11NO4/c12-5-7-1-2-8(15-7)6-14-10-4-3-9(13)11-10/h1-2,5,10H,3-4,6H2,(H,11,13)/t10-/m1/s1
• InChI Key: SZZIGVSHWLIYCX-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.20 g/mol
• Exact Mass: 209.06880783 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.5366	53.66%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7551	75.51%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7902	79.02%
P-glycoprotein inhibitior	-	0.9633	96.33%
P-glycoprotein substrate	-	0.8529	85.29%
CYP3A4 substrate	-	0.5363	53.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.9625	96.25%
CYP2C9 inhibition	-	0.8539	85.39%
CYP2C19 inhibition	-	0.7919	79.19%
CYP2D6 inhibition	-	0.8989	89.89%
CYP1A2 inhibition	-	0.7369	73.69%
CYP2C8 inhibition	-	0.7139	71.39%
CYP inhibitory promiscuity	-	0.8868	88.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6268	62.68%
Eye corrosion	-	0.9749	97.49%
Eye irritation	-	0.6006	60.06%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9405	94.05%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4600	46.00%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.9082	90.82%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5762	57.62%
Acute Oral Toxicity (c)	III	0.6593	65.93%
Estrogen receptor binding	-	0.5539	55.39%
Androgen receptor binding	-	0.7484	74.84%
Thyroid receptor binding	-	0.7344	73.44%
Glucocorticoid receptor binding	-	0.7529	75.29%
Aromatase binding	-	0.7339	73.39%
PPAR gamma	+	0.5791	57.91%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.8252	82.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.99%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.23%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.39%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.86%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.17%	90.08%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.84%	93.40%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.86%	88.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.72%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.44%	96.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.19%	89.67%

Plants that contains it

• Polyscias bracteata subsp. subincisa

Cross-Links

• PubChem: 162981796
• LOTUS: LTS0081188
• wikiData: Q105264515