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Jbir-15

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 0c864883-34db-42e4-982d-94c7bb716c5e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2E,4E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6+,9-8+,13-10+/t16-,17-,19-/m0/s1
InChI Key IBQPLRWXHSRNAW-VUOPYGPLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34N4O4
Molecular Weight 418.50 g/mol
Exact Mass 418.25800558 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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RefChem:923904
1198588-57-6
(2E,4E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
(2E,4E,6E)-N-[(3S,6S,9S)-3,7-dimethyl-6-(1-methylethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-2,4,6-octatrienamide
orb1700304
CHEMBL1163977
SCHEMBL30718138
CHEBI:218248
AKOS040748607
DA-54517
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Jbir-15

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6398 63.98%
Caco-2 - 0.7060 70.60%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Nucleus 0.3815 38.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8710 87.10%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5863 58.63%
P-glycoprotein inhibitior - 0.4350 43.50%
P-glycoprotein substrate + 0.6392 63.92%
CYP3A4 substrate + 0.6137 61.37%
CYP2C9 substrate - 0.8303 83.03%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.7091 70.91%
CYP2C9 inhibition - 0.8906 89.06%
CYP2C19 inhibition - 0.8851 88.51%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.9154 91.54%
CYP2C8 inhibition - 0.8031 80.31%
CYP inhibitory promiscuity - 0.9828 98.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6220 62.20%
Eye corrosion - 0.9744 97.44%
Eye irritation - 0.9923 99.23%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8141 81.41%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7808 78.08%
Acute Oral Toxicity (c) III 0.6445 64.45%
Estrogen receptor binding - 0.5584 55.84%
Androgen receptor binding - 0.5071 50.71%
Thyroid receptor binding - 0.5188 51.88%
Glucocorticoid receptor binding - 0.5360 53.60%
Aromatase binding - 0.6681 66.81%
PPAR gamma - 0.4870 48.70%
Honey bee toxicity - 0.8933 89.33%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.7877 78.77%

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 97.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 92.41% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.28% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.82% 91.03%
CHEMBL321 P14780 Matrix metalloproteinase 9 90.29% 92.12%
CHEMBL4072 P07858 Cathepsin B 89.74% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.24% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.50% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.52% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.51% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.00% 97.09%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.57% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.42% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.25% 96.31%
CHEMBL4208 P20618 Proteasome component C5 84.02% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.99% 94.66%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.77% 97.56%
CHEMBL226 P30542 Adenosine A1 receptor 83.58% 95.93%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.30% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.96% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.90% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.23% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.81% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.66% 91.24%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.53% 96.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.18% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.13% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.87% 97.64%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.73% 94.50%

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 46906560
LOTUS LTS0255348
wikiData Q77566284