Papupyrrolal

Details

• Internal ID: 5d2dee1d-5a57-494c-8925-e474f0d99a93
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 5-[2-(4-methoxyphenyl)ethoxymethyl]-1H-pyrrole-2-carbaldehyde
• InChI: InChI=1S/C15H17NO3/c1-18-15-6-2-12(3-7-15)8-9-19-11-14-5-4-13(10-17)16-14/h2-7,10,16H,8-9,11H2,1H3
• InChI Key: WIDQDVZZRNCKCT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₇NO₃
• Molecular Weight: 259.30 g/mol
• Exact Mass: 259.12084340 g/mol
• Topological Polar Surface Area (TPSA): 51.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 5-((4-methoxyphenethoxy)methyl)-1h-pyrrole-2-carbaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8190	81.90%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7861	78.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7662	76.62%
P-glycoprotein inhibitior	-	0.8182	81.82%
P-glycoprotein substrate	-	0.7343	73.43%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6945	69.45%
CYP3A4 inhibition	-	0.7878	78.78%
CYP2C9 inhibition	-	0.5814	58.14%
CYP2C19 inhibition	+	0.5306	53.06%
CYP2D6 inhibition	-	0.8408	84.08%
CYP1A2 inhibition	+	0.7728	77.28%
CYP2C8 inhibition	+	0.4842	48.42%
CYP inhibitory promiscuity	+	0.6119	61.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.7046	70.46%
Skin irritation	-	0.7780	77.80%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6708	67.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.8331	83.31%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.9035	90.35%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5582	55.82%
Acute Oral Toxicity (c)	III	0.7288	72.88%
Estrogen receptor binding	+	0.9327	93.27%
Androgen receptor binding	-	0.5054	50.54%
Thyroid receptor binding	+	0.5483	54.83%
Glucocorticoid receptor binding	-	0.4631	46.31%
Aromatase binding	+	0.7259	72.59%
PPAR gamma	-	0.5673	56.73%
Honey bee toxicity	-	0.7898	78.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.8968	89.68%

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	97.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.84%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.84%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.86%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	84.82%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.73%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	83.72%	93.31%
CHEMBL240	Q12809	HERG	83.47%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	83.41%	98.59%
CHEMBL2535	P11166	Glucose transporter	82.95%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.61%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129882205
• LOTUS: LTS0270209
• wikiData: Q75057809