(5-formyl-1H-pyrrol-2-yl)methyl 4-hydroxybutanoate

Details

• Internal ID: bd1258be-c54c-4afd-bb92-f3a8beb751ca
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (5-formyl-1H-pyrrol-2-yl)methyl 4-hydroxybutanoate
• SMILES (Canonical): C1=C(NC(=C1)C=O)COC(=O)CCCO
• SMILES (Isomeric): C1=C(NC(=C1)C=O)COC(=O)CCCO
• InChI: InChI=1S/C10H13NO4/c12-5-1-2-10(14)15-7-9-4-3-8(6-13)11-9/h3-4,6,11-12H,1-2,5,7H2
• InChI Key: XTIJPTNHTWIKHV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.21 g/mol
• Exact Mass: 211.08445790 g/mol
• Topological Polar Surface Area (TPSA): 79.40 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.64
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9787	97.87%
Caco-2	-	0.6502	65.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7712	77.12%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6612	66.12%
BSEP inhibitior	-	0.8170	81.70%
P-glycoprotein inhibitior	-	0.9909	99.09%
P-glycoprotein substrate	-	0.8780	87.80%
CYP3A4 substrate	-	0.5796	57.96%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8312	83.12%
CYP3A4 inhibition	-	0.9114	91.14%
CYP2C9 inhibition	-	0.8019	80.19%
CYP2C19 inhibition	-	0.8629	86.29%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	-	0.7457	74.57%
CYP2C8 inhibition	-	0.5968	59.68%
CYP inhibitory promiscuity	-	0.9248	92.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6917	69.17%
Eye corrosion	-	0.9585	95.85%
Eye irritation	+	0.7829	78.29%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4609	46.09%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5828	58.28%
skin sensitisation	-	0.9385	93.85%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6143	61.43%
Acute Oral Toxicity (c)	III	0.6203	62.03%
Estrogen receptor binding	+	0.6020	60.20%
Androgen receptor binding	-	0.8839	88.39%
Thyroid receptor binding	-	0.7333	73.33%
Glucocorticoid receptor binding	+	0.5477	54.77%
Aromatase binding	+	0.5283	52.83%
PPAR gamma	+	0.6842	68.42%
Honey bee toxicity	-	0.9430	94.30%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.7559	75.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.21%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.68%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.09%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.64%	98.95%

Plants that contains it

• Castanea sativa

Cross-Links

• PubChem: 163034142
• LOTUS: LTS0018423
• wikiData: Q105341584