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Glidobactin H

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 931e9cd2-ca69-4064-955e-fd1eb907e726
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2E)-N-[3-hydroxy-1-[[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]penta-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30N4O6/c1-4-5-6-17(28)24-18(13(3)25)20(30)23-15-11-14(26)9-10-21-16(27)8-7-12(2)22-19(15)29/h4-8,12-15,18,25-26H,1,9-11H2,2-3H3,(H,21,27)(H,22,29)(H,23,30)(H,24,28)/b6-5+,8-7+/t12?,13?,14-,15+,18?/m1/s1
InChI Key RFMLVNAGBNQIDH-JKBBSZFTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H30N4O6
Molecular Weight 422.50 g/mol
Exact Mass 422.21653469 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.59
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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119314-46-4
(2E)-N-[3-hydroxy-1-[[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]penta-2,4-dienamide
(2E)-N-(3-hydroxy-1-(((3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)-1-oxobutan-2-yl)penta-2,4-dienamide
RefChem:143349
CHEBI:224742

2D Structure

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2D Structure of Glidobactin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6007 60.07%
Caco-2 - 0.8722 87.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5749 57.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8635 86.35%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7883 78.83%
P-glycoprotein inhibitior - 0.6551 65.51%
P-glycoprotein substrate + 0.7287 72.87%
CYP3A4 substrate + 0.6439 64.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.9435 94.35%
CYP2C9 inhibition - 0.9494 94.94%
CYP2C19 inhibition - 0.9370 93.70%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9211 92.11%
CYP2C8 inhibition - 0.6478 64.78%
CYP inhibitory promiscuity - 0.9918 99.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6591 65.91%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.9814 98.14%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7014 70.14%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5378 53.78%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6030 60.30%
Acute Oral Toxicity (c) III 0.6512 65.12%
Estrogen receptor binding - 0.5150 51.50%
Androgen receptor binding - 0.5500 55.00%
Thyroid receptor binding - 0.5367 53.67%
Glucocorticoid receptor binding - 0.6602 66.02%
Aromatase binding - 0.5937 59.37%
PPAR gamma + 0.6016 60.16%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.8431 84.31%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.59% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.08% 94.45%
CHEMBL4208 P20618 Proteasome component C5 90.43% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.14% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.51% 97.25%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.03% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.93% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.91% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.85% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.53% 89.34%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.21% 88.42%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.47% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.81% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.64% 94.66%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.91% 89.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.21% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.01% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.83% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 82.19% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.63% 96.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.47% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.43% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.38% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.22% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.21% 95.38%

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 6450528
LOTUS LTS0049014
wikiData Q105235489