3-[[1-(4,5-Dimethyl-2-oxooxolan-3-yl)-5-(hydroxymethyl)pyrrol-2-yl]methylideneamino]-4,5-dimethyloxolan-2-one

Details

• Internal ID: 1e1657a8-40bc-4e98-b1c1-4ac2a9fd6487
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: 3-[[1-(4,5-dimethyl-2-oxooxolan-3-yl)-5-(hydroxymethyl)pyrrol-2-yl]methylideneamino]-4,5-dimethyloxolan-2-one
• SMILES (Canonical): CC1C(OC(=O)C1N=CC2=CC=C(N2C3C(C(OC3=O)C)C)CO)C
• SMILES (Isomeric): CC1C(OC(=O)C1N=CC2=CC=C(N2C3C(C(OC3=O)C)C)CO)C
• InChI: InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3
• InChI Key: RYQKWJPWKLPCHJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.16852187 g/mol
• Topological Polar Surface Area (TPSA): 90.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 7
• 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	+	0.7739	77.39%
Caco-2	-	0.6183	61.83%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5528	55.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9035	90.35%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7968	79.68%
P-glycoprotein inhibitior	-	0.6951	69.51%
P-glycoprotein substrate	-	0.7545	75.45%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.9006	90.06%
CYP3A4 inhibition	-	0.7415	74.15%
CYP2C9 inhibition	-	0.8114	81.14%
CYP2C19 inhibition	-	0.8027	80.27%
CYP2D6 inhibition	-	0.8793	87.93%
CYP1A2 inhibition	-	0.6862	68.62%
CYP2C8 inhibition	-	0.8914	89.14%
CYP inhibitory promiscuity	-	0.9337	93.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5776	57.76%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.9655	96.55%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7150	71.50%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8499	84.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6644	66.44%
Acute Oral Toxicity (c)	III	0.6189	61.89%
Estrogen receptor binding	+	0.7795	77.95%
Androgen receptor binding	-	0.5408	54.08%
Thyroid receptor binding	-	0.5057	50.57%
Glucocorticoid receptor binding	+	0.6252	62.52%
Aromatase binding	+	0.6351	63.51%
PPAR gamma	-	0.5595	55.95%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.5530	55.30%

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	91.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.46%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	86.33%	91.49%
CHEMBL2581	P07339	Cathepsin D	84.63%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.10%	91.11%

Plants that contains it

• Quararibea funebris

Cross-Links

• PubChem: 3553646
• LOTUS: LTS0095192
• wikiData: Q105247912