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Glidobactin B

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 fb35e77a-f133-45e5-b1fe-9bbeed32569f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2E,4E,8E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(37)33-27(22(3)34)29(39)32-24-20-23(35)18-19-30-25(36)17-16-21(2)31-28(24)38/h8-9,12-17,21-24,27,34-35H,4-7,10-11,18-20H2,1-3H3,(H,30,36)(H,31,38)(H,32,39)(H,33,37)/b9-8+,13-12+,15-14+,17-16-/t21-,22+,23-,24-,27-/m0/s1
InChI Key AZHZGGIJCMPFMJ-AECIEKQISA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46N4O6
Molecular Weight 546.70 g/mol
Exact Mass 546.34173520 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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108351-51-5
(2E,4E,8E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]tetradeca-2,4,8-trienamide
2,4,8-Tetradecatrienamide, N-(2-hydroxy-1-(((10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)carbonyl)propyl)-, (5S-(3E,5R*,8R*(1R*(2E,4E,8E),2S*),10R*))-
(2E,4E,8E)-N-((2S,3R)-3-hydroxy-1-(((3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)-1-oxobutan-2-yl)tetradeca-2,4,8-trienamide
RefChem:143347
CHEBI:222008
(2E,4E,8E)-N-((2S,3R)-3-Hydroxy-1-(((5S,8S,10S,E)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)-1-oxobutan-2-yl)tetradeca-2,4,8-trienamide

2D Structure

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2D Structure of Glidobactin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7856 78.56%
Caco-2 - 0.8761 87.61%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6338 63.38%
OATP2B1 inhibitior + 0.5724 57.24%
OATP1B1 inhibitior + 0.7968 79.68%
OATP1B3 inhibitior + 0.8788 87.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7248 72.48%
P-glycoprotein inhibitior + 0.6471 64.71%
P-glycoprotein substrate + 0.8121 81.21%
CYP3A4 substrate + 0.6685 66.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7116 71.16%
CYP2C9 inhibition - 0.9209 92.09%
CYP2C19 inhibition - 0.9161 91.61%
CYP2D6 inhibition - 0.9081 90.81%
CYP1A2 inhibition - 0.9194 91.94%
CYP2C8 inhibition + 0.5434 54.34%
CYP inhibitory promiscuity - 0.9750 97.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9449 94.49%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6438 64.38%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5950 59.50%
skin sensitisation - 0.8839 88.39%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6192 61.92%
Acute Oral Toxicity (c) III 0.7154 71.54%
Estrogen receptor binding + 0.6682 66.82%
Androgen receptor binding + 0.5935 59.35%
Thyroid receptor binding - 0.5180 51.80%
Glucocorticoid receptor binding + 0.6106 61.06%
Aromatase binding - 0.5193 51.93%
PPAR gamma + 0.6868 68.68%
Honey bee toxicity - 0.8660 86.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5453 54.53%
Fish aquatic toxicity - 0.3985 39.85%

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
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.36% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.34% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.09% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.83% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.22% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.80% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.19% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.07% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.03% 92.88%
CHEMBL299 P17252 Protein kinase C alpha 91.43% 98.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.17% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.38% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.45% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.93% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.43% 93.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.42% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 87.09% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 86.38% 98.59%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.38% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.93% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.91% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.32% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.12% 94.33%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.83% 94.55%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.09% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.86% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.79% 97.29%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.24% 96.33%
CHEMBL4208 P20618 Proteasome component C5 82.19% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.24% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.21% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.17% 88.42%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.68% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 6442107
LOTUS LTS0040978
wikiData Q104921700