apo-Enterobactin

Details

• Internal ID: 4dc773d6-3f0d-4857-831a-7c749ddb8d49
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids
• IUPAC Name: (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid
• SMILES (Canonical): C1=CC(=C(C(=C1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)OCC(C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O
• SMILES (Isomeric): C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O
• InChI: InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1
• InChI Key: NTWRWGRCGVKQNS-BZSNNMDCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₉N₃O₁₆
• Molecular Weight: 687.60 g/mol
• Exact Mass: 687.15478185 g/mol
• Topological Polar Surface Area (TPSA): 319.00 Ų
• XlogP: 1.50

Synonyms

• (2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid
• (2S)-2-((2,3-dihydroxybenzoyl)amino)-3-((2S)-2-((2,3-dihydroxybenzoyl)amino)-3-((2S)-2-((2,3-dihydroxybenzoyl)amino)-3-hydroxypropanoyl)oxypropanoyl)oxypropanoic acid
• RefChem:160891
• apo-Enterobactin
• 30414-16-5
• O-3-{O-3-[N-(2,3-dihydroxybenzoyl)-L-seryl]-N-(2,3-dihydroxybenzoyl)-L-seryl}-N-(2,3-dihydroxybenzoyl)-L-serine
• orb2814262
• CHEBI:182161
• N-(2,3-Dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-O-[N-(2,3-dihydroxybenzoyl)-L-seryl]-L-seryl]-L-serine
• HY-172023
• C22185

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	94.97%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.92%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	91.98%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	88.45%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.14%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.06%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.86%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.48%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.47%	94.45%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	86.14%	92.80%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.64%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.57%	94.73%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.64%	82.86%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90658786
• LOTUS: LTS0046953
• wikiData: Q105185714