Penipaline C

Details

• Internal ID: e6a90cab-7e72-4f07-8c23-9999c6d2dc11
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 7-[(E)-4-hydroxy-3-methylbut-2-enyl]-1H-indole-3-carbaldehyde
• InChI: InChI=1S/C14H15NO2/c1-10(8-16)5-6-11-3-2-4-13-12(9-17)7-15-14(11)13/h2-5,7,9,15-16H,6,8H2,1H3/b10-5+
• InChI Key: IETCQZCVQOFLIP-BJMVGYQFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₂
• Molecular Weight: 229.27 g/mol
• Exact Mass: 229.110278721 g/mol
• Topological Polar Surface Area (TPSA): 53.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6909	69.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3450	34.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5312	53.12%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.7060	70.60%
CYP3A4 substrate	+	0.5279	52.79%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.8067	80.67%
CYP2C9 inhibition	-	0.5169	51.69%
CYP2C19 inhibition	-	0.5532	55.32%
CYP2D6 inhibition	-	0.8063	80.63%
CYP1A2 inhibition	+	0.7136	71.36%
CYP2C8 inhibition	-	0.8162	81.62%
CYP inhibitory promiscuity	-	0.5322	53.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6398	63.98%
Eye corrosion	-	0.9860	98.60%
Eye irritation	+	0.6378	63.78%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9355	93.55%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3786	37.86%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5577	55.77%
skin sensitisation	-	0.7775	77.75%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6697	66.97%
Acute Oral Toxicity (c)	III	0.6736	67.36%
Estrogen receptor binding	+	0.5789	57.89%
Androgen receptor binding	-	0.7455	74.55%
Thyroid receptor binding	-	0.6243	62.43%
Glucocorticoid receptor binding	+	0.7283	72.83%
Aromatase binding	+	0.7425	74.25%
PPAR gamma	+	0.7614	76.14%
Honey bee toxicity	-	0.9130	91.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9604	96.04%

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	97.00%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	96.15%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.59%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.71%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.96%	98.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.85%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.01%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.91%	86.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.66%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583725
• LOTUS: LTS0226432
• wikiData: Q75066702