Ilanepyrrolal

Details

• Internal ID: 5599079f-2382-425c-88ba-7cd44ecb2c91
• Taxonomy: Benzenoids > Phenols > Tyrosols and derivatives
• IUPAC Name: 5-[2-(4-hydroxyphenyl)ethoxymethyl]-1H-pyrrole-2-carbaldehyde
• SMILES (Canonical): C1=CC(=CC=C1CCOCC2=CC=C(N2)C=O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCOCC2=CC=C(N2)C=O)O
• InChI: InChI=1S/C14H15NO3/c16-9-12-3-4-13(15-12)10-18-8-7-11-1-5-14(17)6-2-11/h1-6,9,15,17H,7-8,10H2
• InChI Key: SHFGSMGOMKVCFE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₃
• Molecular Weight: 245.27 g/mol
• Exact Mass: 245.10519334 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 5-[2-(4-hydroxyphenyl)ethoxymethyl]-1H-pyrrole-2-carbaldehyde
• 5-(2-(4-hydroxyphenyl)ethoxymethyl)-1H-pyrrole-2-carbaldehyde
• RefChem:147782
• 5-((2-(4-Hydroxyphenyl)ethoxy)methyl)-1H-pyrrole-2-carbaldehyde
• CHEBI:198532

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7398	73.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8621	86.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8154	81.54%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5224	52.24%
P-glycoprotein inhibitior	-	0.8940	89.40%
P-glycoprotein substrate	-	0.8048	80.48%
CYP3A4 substrate	-	0.5077	50.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7358	73.58%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.6853	68.53%
CYP2C19 inhibition	-	0.6412	64.12%
CYP2D6 inhibition	-	0.8328	83.28%
CYP1A2 inhibition	+	0.5099	50.99%
CYP2C8 inhibition	+	0.6340	63.40%
CYP inhibitory promiscuity	-	0.5832	58.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6324	63.24%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.8206	82.06%
Skin irritation	-	0.7907	79.07%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.7262	72.62%
Human Ether-a-go-go-Related Gene inhibition	+	0.6463	64.63%
Micronuclear	-	0.5241	52.41%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8882	88.82%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5597	55.97%
Acute Oral Toxicity (c)	III	0.7148	71.48%
Estrogen receptor binding	+	0.9744	97.44%
Androgen receptor binding	+	0.5701	57.01%
Thyroid receptor binding	+	0.5377	53.77%
Glucocorticoid receptor binding	+	0.6549	65.49%
Aromatase binding	+	0.8205	82.05%
PPAR gamma	+	0.7149	71.49%
Honey bee toxicity	-	0.7444	74.44%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.8651	86.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.95%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.54%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.26%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.39%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.15%	94.73%
CHEMBL3194	P02766	Transthyretin	83.95%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	81.00%	98.59%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.70%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583407
• LOTUS: LTS0190283
• wikiData: Q75062099