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Gramibactin 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 e51e98d7-0614-4bc6-82ef-b913edfa113c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name [(4R)-4-carboxy-4-[[2-[[(2R)-2-[[(2R,3R)-2-[[(2S,3R)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-(octanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-[hydroxyimino(oxido)azaniumyl]pentanoyl]amino]acetyl]amino]butyl]-hydroxyimino-oxidoazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H56N10O17/c1-4-5-6-7-8-13-21(45)36-25(26(47)32(54)55)30(51)38-24(18(3)44)29(50)37-23(17(2)43)28(49)35-19(11-9-14-41(58)39-56)27(48)33-16-22(46)34-20(31(52)53)12-10-15-42(59)40-57/h17-20,23-26,43-44,47,56-57H,4-16H2,1-3H3,(H,33,48)(H,34,46)(H,35,49)(H,36,45)(H,37,50)(H,38,51)(H,52,53)(H,54,55)/t17-,18-,19-,20-,23-,24+,25-,26-/m1/s1
InChI Key DGRANLNYVKAJEA-DDAPDXDOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H56N10O17
Molecular Weight 852.80 g/mol
Exact Mass 852.38249036 g/mol
Topological Polar Surface Area (TPSA) 433.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.56
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gramibactin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7845 78.45%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5762 57.62%
OATP2B1 inhibitior - 0.7221 72.21%
OATP1B1 inhibitior + 0.8582 85.82%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4572 45.72%
P-glycoprotein inhibitior + 0.7274 72.74%
P-glycoprotein substrate + 0.6534 65.34%
CYP3A4 substrate + 0.6311 63.11%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.9184 91.84%
CYP2C9 inhibition - 0.7593 75.93%
CYP2C19 inhibition - 0.7129 71.29%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.8385 83.85%
CYP2C8 inhibition - 0.6358 63.58%
CYP inhibitory promiscuity - 0.9706 97.06%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Danger 0.5174 51.74%
Eye corrosion - 0.9784 97.84%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6310 63.10%
skin sensitisation - 0.8344 83.44%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5509 55.09%
Acute Oral Toxicity (c) III 0.6372 63.72%
Estrogen receptor binding + 0.7508 75.08%
Androgen receptor binding + 0.5537 55.37%
Thyroid receptor binding + 0.5552 55.52%
Glucocorticoid receptor binding + 0.5582 55.82%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.6544 65.44%
Honey bee toxicity - 0.8840 88.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5285 52.85%
Fish aquatic toxicity + 0.6710 67.10%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.64% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.60% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.92% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.80% 93.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.02% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.11% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.03% 92.08%
CHEMBL236 P41143 Delta opioid receptor 93.95% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.84% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.66% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.30% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.40% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 91.22% 87.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.90% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.38% 94.45%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.03% 96.28%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.88% 92.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.32% 95.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.93% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.22% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.99% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.98% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.12% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.75% 96.47%
CHEMBL3629 P68400 Casein kinase II alpha 86.71% 98.89%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 85.98% 96.67%
CHEMBL2514 O95665 Neurotensin receptor 2 85.93% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.54% 85.94%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.37% 93.10%
CHEMBL256 P0DMS8 Adenosine A3 receptor 85.26% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.69% 89.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.84% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 83.39% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.04% 95.89%
CHEMBL3776 Q14790 Caspase-8 82.53% 97.06%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.14% 97.21%
CHEMBL4608 P33032 Melanocortin receptor 5 81.98% 97.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.95% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.65% 94.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.84% 96.37%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.03% 87.16%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720743
LOTUS LTS0099290
wikiData Q104979167