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Jbir-16

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 44efa38d-107a-4840-b5bd-823b663d24d4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-5-oxopentyl]-2,3-dihydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H31N5O10/c32-18-9-1-5-14(21(18)35)23(37)27-11-3-7-16(30-24(38)15-6-2-10-19(33)22(15)36)25(39)28-13-20(34)29-17-8-4-12-31(41)26(17)40/h1-2,5-6,9-10,16-17,32-33,35-36,41H,3-4,7-8,11-13H2,(H,27,37)(H,28,39)(H,29,34)(H,30,38)
InChI Key ILQHJVIKARFYJO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N5O10
Molecular Weight 573.60 g/mol
Exact Mass 573.20709220 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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RefChem:923905
JBIR 16
SCHEMBL31094286
CHEBI:199428
N-[4-[(2,3-dihydroxybenzoyl)amino]-5-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-5-oxopentyl]-2,3-dihydroxybenzamide

2D Structure

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2D Structure of Jbir-16

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6407 64.07%
Caco-2 - 0.9187 91.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4848 48.48%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.9041 90.41%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5492 54.92%
P-glycoprotein inhibitior + 0.6711 67.11%
P-glycoprotein substrate + 0.8598 85.98%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.6829 68.29%
CYP2C9 inhibition - 0.7809 78.09%
CYP2C19 inhibition - 0.7885 78.85%
CYP2D6 inhibition - 0.8657 86.57%
CYP1A2 inhibition - 0.8537 85.37%
CYP2C8 inhibition - 0.7185 71.85%
CYP inhibitory promiscuity - 0.9085 90.85%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5160 51.60%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8587 85.87%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8214 82.14%
Acute Oral Toxicity (c) III 0.6193 61.93%
Estrogen receptor binding + 0.6566 65.66%
Androgen receptor binding + 0.6844 68.44%
Thyroid receptor binding - 0.5334 53.34%
Glucocorticoid receptor binding - 0.5540 55.40%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.8979 89.79%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6404 64.04%

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 99.74% 98.95%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 97.15% 96.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.24% 91.11%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 95.60% 89.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.87% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.20% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.27% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.91% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.82% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.16% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.12% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.03% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.37% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 87.01% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.31% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.00% 91.24%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.78% 82.86%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.74% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.21% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.13% 82.38%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.13% 98.24%
CHEMBL3891 P07384 Calpain 1 83.83% 93.04%
CHEMBL4608 P33032 Melanocortin receptor 5 83.21% 97.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.79% 85.83%
CHEMBL2514 O95665 Neurotensin receptor 2 82.33% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.98% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.68% 95.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.79% 95.89%

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 44542889
LOTUS LTS0156171
wikiData Q75065696