Nicotianamine

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	4384beda-27cc-474e-8e06-a1cc29796f9f
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
IUPAC Name	(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid
SMILES (Canonical)	C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)N
SMILES (Isomeric)	C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
InChI	InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
InChI Key	KRGPXXHMOXVMMM-CIUDSAMLSA-N
Popularity	114 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₁N₃O₆
Molecular Weight	303.31 g/mol
Exact Mass	303.14303540 g/mol
Topological Polar Surface Area (TPSA)	153.00 Å²
XlogP	-8.20

Synonyms

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34441-14-0

(S,S,S)-nicotianamine

2OGX6YHQ1F

UNII-2OGX6YHQ1F

CHEMBL3581907

(2S)-1-[(3S)-3-[[(3S)-3-amino-3-carboxypropyl]amino]-3-carboxypropyl]azetidine-2-carboxylic acid

(2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid

1-Azetidinebutanoic acid, alpha-((3-amino-3-carboxypropyl)amino)-2-carboxy-, (2S-(1(alphaR*(R*)),2R*))-

1-Azetidinebutanoic acid, alpha-((3-amino-3-carboxypropyl)amino)-2-car boxy-, (2S-(1(alphaR*(R*)),2R*))-

SCHEMBL542007

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 (%)
No predicted properties yet!

Targets

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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
CHEMBL4040	P28482	MAP kinase ERK2	99.73%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL236	P41143	Delta opioid receptor	93.77%	99.35%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.76%	96.03%
CHEMBL233	P35372	Mu opioid receptor	92.79%	97.93%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.52%	98.24%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	90.80%	95.93%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.79%	98.77%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.63%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.88%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.83%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.34%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.76%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.49%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	84.24%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.84%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.72%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.66%	91.19%
CHEMBL3837	P07711	Cathepsin L	83.51%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.70%	93.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.90%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.61%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.58%	97.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	81.42%	96.67%
CHEMBL2514	O95665	Neurotensin receptor 2	81.22%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.72%	92.29%

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.

Nicotiana plumbaginifolia