7U9Wqy1P7R

Details

• Internal ID: 3f0a3665-37a4-4613-8ec4-38dfecc831f9
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
• IUPAC Name: [3-[2-(trimethylazaniumyl)ethyl]-1H-indol-4-yl] hydrogen phosphate
• 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)
• InChI Key: OIIPFLWAQQNCHA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉N₂O₄P
• Molecular Weight: 298.27 g/mol
• Exact Mass: 298.10824409 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 7U9WQY1P7R
• UNII-7U9WQY1P7R
• 1H-INDOLE-3-ETHANAMINIUM, N,N,N-TRIMETHYL-4-(PHOSPHONOOXY)-, INNER SALT
• Aeruginascin (CRM)
• AERUGINASCINE
• orb2813750
• SCHEMBL20970923
• SCHEMBL29633100
• Aeruginascin (biosynthetic origin)
• TN8459
• XA181312
• XA184554
• HY-169457
• 3-[2-(Trimethylazaniumyl)ethyl]-1H-indol-4-yl hydrogen phosphate

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	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5989	59.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9441	94.41%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.8936	89.36%
P-glycoprotein substrate	-	0.7216	72.16%
CYP3A4 substrate	+	0.5856	58.56%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.7466	74.66%
CYP3A4 inhibition	-	0.8136	81.36%
CYP2C9 inhibition	-	0.7959	79.59%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.8312	83.12%
CYP1A2 inhibition	-	0.7150	71.50%
CYP2C8 inhibition	-	0.6134	61.34%
CYP inhibitory promiscuity	-	0.8255	82.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5942	59.42%
Eye corrosion	-	0.9783	97.83%
Eye irritation	+	0.5656	56.56%
Skin irritation	-	0.7592	75.92%
Skin corrosion	-	0.9113	91.13%
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	-	0.8538	85.38%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5768	57.68%
Acute Oral Toxicity (c)	III	0.5440	54.40%
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	-	0.7448	74.48%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8278	82.78%

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	96.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.19%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	84.02%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	82.27%	98.59%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.24%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.61%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60208479
• LOTUS: LTS0230676
• wikiData: Q104393932