Agrobactin

Details

• Internal ID: ce054571-c785-46db-b777-1948d6e90787
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides
• IUPAC Name: (4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
• SMILES (Canonical): CC1C(N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O
• InChI: InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1
• InChI Key: BWPMKVHHFNGYEN-CJAUYULYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆N₄O₁₀
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.24314336 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 3.60

Synonyms

• 70393-50-9
• Ferriagrobactin
• N-(3-(2,3-Dihydroxybenzamido)propyl)-N-(4-(2,3- dihydroxybenzamido)butyl)-2-(2,3-dihydroxyphenyl)- trans-5-methyl-oxazoline-4-carboxamide
• (4S,5R)-N-[4-[(2,3-dihydroxybenzoyl)amino]butyl]-N-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
• 4-Oxazolecarboxamide, N-(4-((2,3-dihydroxybenzoyl)amino)butyl)-N-(3-((2,3-dihydroxybenzoyl)amino)propyl)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-5-methyl-, (4S-trans)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.01%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	97.50%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	94.40%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.41%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.54%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.04%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.49%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.01%	94.00%
CHEMBL5028	O14672	ADAM10	80.92%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.58%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 172540
• LOTUS: LTS0206298
• wikiData: Q104947509