1-[2-(1H-indol-3-yl)ethyl]-5-(1,2,3-trihydroxypropyl)pyrrole-2-carbaldehyde

Details

• Internal ID: d9846830-4c63-49e7-b0a6-d89d156ab577
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-5-(1,2,3-trihydroxypropyl)pyrrole-2-carbaldehyde
• InChI: InChI=1S/C18H20N2O4/c21-10-13-5-6-16(18(24)17(23)11-22)20(13)8-7-12-9-19-15-4-2-1-3-14(12)15/h1-6,9-10,17-19,22-24H,7-8,11H2
• InChI Key: ZRBCSTRGKLTTKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.14230712 g/mol
• Topological Polar Surface Area (TPSA): 98.50 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8281	82.81%
Caco-2	-	0.8364	83.64%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4595	45.95%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7480	74.80%
P-glycoprotein inhibitior	-	0.6386	63.86%
P-glycoprotein substrate	-	0.6802	68.02%
CYP3A4 substrate	+	0.6011	60.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7884	78.84%
CYP3A4 inhibition	-	0.9075	90.75%
CYP2C9 inhibition	-	0.8634	86.34%
CYP2C19 inhibition	-	0.8886	88.86%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.7424	74.24%
CYP2C8 inhibition	-	0.7653	76.53%
CYP inhibitory promiscuity	-	0.8472	84.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6626	66.26%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9806	98.06%
Skin irritation	-	0.7809	78.09%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7792	77.92%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.7643	76.43%
skin sensitisation	-	0.8898	88.98%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.9458	94.58%
Acute Oral Toxicity (c)	III	0.6011	60.11%
Estrogen receptor binding	+	0.8814	88.14%
Androgen receptor binding	-	0.4844	48.44%
Thyroid receptor binding	+	0.6255	62.55%
Glucocorticoid receptor binding	+	0.5824	58.24%
Aromatase binding	+	0.7529	75.29%
PPAR gamma	+	0.6361	63.61%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.9168	91.68%

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	98.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.06%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.31%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.27%	94.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	88.46%	96.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.09%	88.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.29%	91.49%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.84%	91.71%
CHEMBL4208	P20618	Proteasome component C5	82.80%	90.00%
CHEMBL240	Q12809	HERG	81.90%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	81.81%	98.59%
CHEMBL2535	P11166	Glucose transporter	80.46%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162948474
• LOTUS: LTS0171103
• wikiData: Q104202709