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Vibrioferrin

Table of Contents

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 9825026c-022e-4663-b459-6c4e40c37c7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (2R)-2-[2-[2-[[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILES (Canonical) CC(C(=O)NCCOC(=O)CC(CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O
SMILES (Isomeric) C[C@@H](C(=O)NCCOC(=O)C[C@](CC(=O)O)(C(=O)O)O)N1C(=O)CCC1(C(=O)O)O
InChI InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1
InChI Key IGQXNKDXMPSELX-BIAKFKOBSA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22N2O12
Molecular Weight 434.35 g/mol
Exact Mass 434.11727414 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -2.89
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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CHEBI:84585
DTXSID601103910
1-(2-(((2S)-2-(2-Carboxy-2-hydroxy-5-oxo-1-pyrrolidinyl)-1-oxopropyl)amino)ethyl) (2R)-2-hydroxy-1,2,3-propanetricarboxylate
1-[2-[[(2S)-2-(2-Carboxy-2-hydroxy-5-oxo-1-pyrrolidinyl)-1-oxopropyl]amino]ethyl] (2R)-2-hydroxy-1,2,3-propanetricarboxylate
RefChem:194186
DTXCID801535585
(2R)-2-(2-(2-(((2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl)amino)ethoxy)-2-oxoethyl)-2-hydroxybutanedioic acid
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-02-002-(2-carboxy-2-hydroxy-5-oxo-1-pyrrolidinyl)-1-oxopropyl)amino)ethyl) ester
157568-17-7
SCHEMBL29572784
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Vibrioferrin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7930 79.30%
Caco-2 - 0.8394 83.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5699 56.99%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.9244 92.44%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6492 64.92%
P-glycoprotein inhibitior - 0.6598 65.98%
P-glycoprotein substrate + 0.5510 55.10%
CYP3A4 substrate + 0.5766 57.66%
CYP2C9 substrate - 0.8051 80.51%
CYP2D6 substrate - 0.8757 87.57%
CYP3A4 inhibition - 0.9433 94.33%
CYP2C9 inhibition - 0.8767 87.67%
CYP2C19 inhibition - 0.8722 87.22%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.9321 93.21%
CYP2C8 inhibition - 0.8347 83.47%
CYP inhibitory promiscuity - 0.9605 96.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5879 58.79%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5753 57.53%
skin sensitisation - 0.9024 90.24%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7858 78.58%
Acute Oral Toxicity (c) III 0.5900 59.00%
Estrogen receptor binding - 0.5120 51.20%
Androgen receptor binding + 0.6452 64.52%
Thyroid receptor binding + 0.5523 55.23%
Glucocorticoid receptor binding + 0.5371 53.71%
Aromatase binding - 0.5183 51.83%
PPAR gamma - 0.5905 59.05%
Honey bee toxicity - 0.9320 93.20%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.6213 62.13%
Fish aquatic toxicity - 0.8421 84.21%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.18% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.22% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 92.87% 83.82%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.95% 94.08%
CHEMBL5028 O14672 ADAM10 86.71% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.12% 94.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.03% 85.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.93% 80.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.58% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 84.44% 90.17%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.74% 94.97%
CHEMBL299 P17252 Protein kinase C alpha 83.63% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.37% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 82.24% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.18% 96.90%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.39% 96.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.75% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.49% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 11102119
LOTUS LTS0214718
wikiData Q27157888