Histidine-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	ebd57e9e-20ec-416e-b2d1-13b5efbec935
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives
IUPAC Name	2-amino-3-(1H-imidazol-5-yl)propanoic acid;copper
SMILES (Canonical)	C1=C(NC=N1)CC(C(=O)O)N.[Cu]
SMILES (Isomeric)	C1=C(NC=N1)CC(C(=O)O)N.[Cu]
InChI	InChI=1S/C6H9N3O2.Cu/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);
InChI Key	UXMNQKKPBFTHMU-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₆H₉CuN₃O₂
Molecular Weight	218.70 g/mol
Exact Mass	217.999074 g/mol
Topological Polar Surface Area (TPSA)	92.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-0.64
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	3

Synonyms

Top

Npc15698

NSC50976

Histidine-

SCHEMBL2369302

2-amino-3-(1H-imidazol-4-yl)propanoic acid; copper(3+)

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	-	0.6506	65.06%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4675	46.75%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8898	88.98%
P-glycoprotein inhibitior	-	0.9944	99.44%
P-glycoprotein substrate	-	0.9434	94.34%
CYP3A4 substrate	-	0.7671	76.71%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8180	81.80%
CYP3A4 inhibition	-	0.8062	80.62%
CYP2C9 inhibition	-	0.9333	93.33%
CYP2C19 inhibition	-	0.9314	93.14%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.9576	95.76%
CYP2C8 inhibition	-	0.7998	79.98%
CYP inhibitory promiscuity	-	0.9755	97.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6786	67.86%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.7236	72.36%
Skin corrosion	-	0.8980	89.80%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7898	78.98%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5458	54.58%
skin sensitisation	-	0.8931	89.31%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8950	89.50%
Acute Oral Toxicity (c)	III	0.5843	58.43%
Estrogen receptor binding	-	0.9523	95.23%
Androgen receptor binding	-	0.7968	79.68%
Thyroid receptor binding	-	0.8445	84.45%
Glucocorticoid receptor binding	-	0.8220	82.20%
Aromatase binding	-	0.7926	79.26%
PPAR gamma	-	0.7848	78.48%
Honey bee toxicity	-	0.9593	95.93%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.9523	95.23%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.41%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.23%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.64%	92.29%
CHEMBL1255126	O15151	Protein Mdm4	91.66%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	89.18%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.20%	99.17%

Plants that contains it

Top

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.