Dl-Tryptophan

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	71f280de-6000-4856-81cc-8ea0457468ac
Taxonomy	Organoheterocyclic compounds > Indoles and derivatives > Indolyl carboxylic acids and derivatives
IUPAC Name	2-amino-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
InChI Key	QIVBCDIJIAJPQS-UHFFFAOYSA-N
Popularity	833 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₁H₁₂N₂O₂
Molecular Weight	204.22 g/mol
Exact Mass	204.089877630 g/mol
Topological Polar Surface Area (TPSA)	79.10 Å²
XlogP	-1.10
Atomic LogP (AlogP)	1.12
H-Bond Acceptor	2
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

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2-amino-3-(1H-indol-3-yl)propanoic acid

(+-)-Tryptophan

Tryptophan, DL

TRYPTOPHAN, DL-

CCRIS 719

NSC 13118

EINECS 200-194-9

DTXSID0021418

AI3-24395

X9U7434L7A

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	-	0.5406	54.06%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.3925	39.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6827	68.27%
P-glycoprotein inhibitior	-	0.9918	99.18%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6384	63.84%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6970	69.70%
CYP3A4 inhibition	-	0.9432	94.32%
CYP2C9 inhibition	-	0.9481	94.81%
CYP2C19 inhibition	-	0.9644	96.44%
CYP2D6 inhibition	-	0.9307	93.07%
CYP1A2 inhibition	-	0.9531	95.31%
CYP2C8 inhibition	-	0.8219	82.19%
CYP inhibitory promiscuity	-	0.9542	95.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.7121	71.21%
Eye corrosion	-	0.9964	99.64%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7086	70.86%
Micronuclear	+	0.7774	77.74%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	-	0.8968	89.68%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.9051	90.51%
Acute Oral Toxicity (c)	IV	0.6272	62.72%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.7630	76.30%
Thyroid receptor binding	-	0.7898	78.98%
Glucocorticoid receptor binding	-	0.5889	58.89%
Aromatase binding	-	0.6975	69.75%
PPAR gamma	-	0.4871	48.71%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8549	85.49%
Fish aquatic toxicity	-	0.7169	71.69%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	89.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	92.62%	90.20%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.17%	94.62%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.35%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.74%	83.10%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.77%	88.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.97%	89.62%
CHEMBL221	P23219	Cyclooxygenase-1	81.12%	90.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.81%	95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Equisetum ramosissimum var. huegelii

Fragaria chiloensis

Geranium pratense

Hyacinthoides non-scripta

Juncus effusus

Lupinus albus