Aeruginascin

Details

• Internal ID: 214a1039-c20c-474d-8551-79c85e3ab4c1
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
• IUPAC Name: trimethyl-[2-(4-phosphonooxy-1H-indol-3-yl)ethyl]azanium
• InChI: InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)/p+1
• InChI Key: OIIPFLWAQQNCHA-UHFFFAOYSA-O
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₄P+
• Molecular Weight: 299.28 g/mol
• Exact Mass: 299.11606912 g/mol
• Topological Polar Surface Area (TPSA): 82.60 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7366	73.66%
Caco-2	+	0.7640	76.40%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5923	59.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.8936	89.36%
P-glycoprotein substrate	-	0.7161	71.61%
CYP3A4 substrate	+	0.5675	56.75%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.6922	69.22%
CYP3A4 inhibition	-	0.8215	82.15%
CYP2C9 inhibition	-	0.7922	79.22%
CYP2C19 inhibition	-	0.7641	76.41%
CYP2D6 inhibition	-	0.8314	83.14%
CYP1A2 inhibition	-	0.7176	71.76%
CYP2C8 inhibition	-	0.6142	61.42%
CYP inhibitory promiscuity	-	0.8434	84.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5988	59.88%
Eye corrosion	-	0.9778	97.78%
Eye irritation	+	0.5656	56.56%
Skin irritation	-	0.7572	75.72%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7208	72.08%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8498	84.98%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5784	57.84%
Acute Oral Toxicity (c)	III	0.5500	55.00%
Estrogen receptor binding	-	0.6089	60.89%
Androgen receptor binding	-	0.5769	57.69%
Thyroid receptor binding	+	0.6246	62.46%
Glucocorticoid receptor binding	-	0.5413	54.13%
Aromatase binding	+	0.5759	57.59%
PPAR gamma	+	0.8029	80.29%
Honey bee toxicity	-	0.7386	73.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8305	83.05%

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	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.62%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.45%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.13%	93.99%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.96%	94.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.33%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.02%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60208480
• LOTUS: LTS0272622
• wikiData: Q1277169