PlantaeDB Logo
Login Sign-up

Glidobactin F

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

Top
Internal ID 1e992326-f38c-4590-9c9d-afe5bf85a52a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2E,4E)-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]deca-2,4-dienamide
SMILES (Canonical) CCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC1CC(CCNC(=O)C=CC(NC1=O)C)O
SMILES (Isomeric) CCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)/C=C\[C@@H](NC1=O)C)O
InChI InChI=1S/C25H40N4O6/c1-4-5-6-7-8-9-10-11-22(33)29-23(18(3)30)25(35)28-20-16-19(31)14-15-26-21(32)13-12-17(2)27-24(20)34/h8-13,17-20,23,30-31H,4-7,14-16H2,1-3H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)/b9-8+,11-10+,13-12-/t17-,18+,19-,20-,23-/m0/s1
InChI Key OJDBZOSAZHSDPV-UELYFCGDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C25H40N4O6
Molecular Weight 492.60 g/mol
Exact Mass 492.29478501 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.36
H-Bond Acceptor 6
H-Bond Donor 6
Rotatable Bonds 10

Synonyms

Top
119259-72-2
(2E,4E)-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]deca-2,4-dienamide
2,4-Decadienamide, 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),2S*),10R*))-

2D Structure

Top
2D Structure of Glidobactin F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7408 74.08%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5608 56.08%
OATP2B1 inhibitior - 0.5772 57.72%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.8940 89.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7352 73.52%
P-glycoprotein inhibitior + 0.5812 58.12%
P-glycoprotein substrate + 0.8080 80.80%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.7468 74.68%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.9151 91.51%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.9116 91.16%
CYP2C8 inhibition + 0.5164 51.64%
CYP inhibitory promiscuity - 0.9724 97.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9583 95.83%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5777 57.77%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5950 59.50%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5816 58.16%
Acute Oral Toxicity (c) III 0.7160 71.60%
Estrogen receptor binding + 0.5613 56.13%
Androgen receptor binding + 0.6272 62.72%
Thyroid receptor binding - 0.5277 52.77%
Glucocorticoid receptor binding + 0.5390 53.90%
Aromatase binding - 0.5080 50.80%
PPAR gamma + 0.5772 57.72%
Honey bee toxicity - 0.8714 87.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5353 53.53%
Fish aquatic toxicity - 0.5682 56.82%

Targets

Top

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 98.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.66% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.32% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 93.95% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 93.33% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.22% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.78% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.19% 94.45%
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%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.33% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.90% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.85% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.38% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.07% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.49% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.62% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 85.63% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.38% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.48% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.12% 94.33%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 83.83% 94.55%
CHEMBL4208 P20618 Proteasome component C5 83.31% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.31% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.10% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.09% 89.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.78% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 82.46% 92.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.24% 96.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.73% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.24% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.17% 88.42%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.28% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.14% 92.62%

Plants that contains it

Top
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

Top
PubChem 6444157
LOTUS LTS0218674
wikiData Q105193008