Trimethyltryptophan

Details

• Internal ID: 36511276-6917-4aef-888f-adc00da68b76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)-2,3-dimethylbutanoic acid
• InChI: InChI=1S/C14H18N2O2/c1-13(2,14(3,15)12(17)18)10-8-16-11-7-5-4-6-9(10)11/h4-8,16H,15H2,1-3H3,(H,17,18)/t14-/m1/s1
• InChI Key: HIXXWWAPSBAUHL-CQSZACIVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₂
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.136827821 g/mol
• Topological Polar Surface Area (TPSA): 79.10 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.5750	57.50%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4832	48.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9603	96.03%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6016	60.16%
P-glycoprotein inhibitior	-	0.9789	97.89%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7942	79.42%
CYP3A4 inhibition	-	0.7615	76.15%
CYP2C9 inhibition	-	0.8813	88.13%
CYP2C19 inhibition	-	0.8008	80.08%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.6049	60.49%
CYP2C8 inhibition	-	0.7253	72.53%
CYP inhibitory promiscuity	-	0.8682	86.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7430	74.30%
Carcinogenicity (trinary)	Non-required	0.5714	57.14%
Eye corrosion	-	0.9952	99.52%
Eye irritation	-	0.9551	95.51%
Skin irritation	-	0.7864	78.64%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6790	67.90%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5499	54.99%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8385	83.85%
Acute Oral Toxicity (c)	III	0.3994	39.94%
Estrogen receptor binding	+	0.6433	64.33%
Androgen receptor binding	-	0.6538	65.38%
Thyroid receptor binding	-	0.5402	54.02%
Glucocorticoid receptor binding	-	0.4719	47.19%
Aromatase binding	+	0.7477	74.77%
PPAR gamma	+	0.5611	56.11%
Honey bee toxicity	-	0.9698	96.98%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4388	43.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.43%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.15%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	80.03%	80.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 129685601
• LOTUS: LTS0116443
• wikiData: Q105029093