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Plantaricin W

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 5e409e9b-eddd-4307-bdcd-80dbeda5c53d
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 2-[2-[[2-[2-[[4-amino-2-[[6-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]propanoylamino]-N-[3-(4-hydroxyphenyl)-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C75H131N25O21S/c1-10-38(4)57(71(119)88-39(5)60(108)94-53(34-56(80)107)69(117)95-51(32-43-21-23-45(105)24-22-43)68(116)89-44(35-101)31-37(2)3)98-61(109)40(6)87-67(115)52(33-55(79)106)96-65(113)47(17-11-13-26-76)90-63(111)49(19-15-28-85-74(81)82)91-64(112)50(20-16-29-86-75(83)84)92-70(118)54(36-102)97-73(121)59(42(8)104)100-66(114)48(18-12-14-27-77)93-72(120)58(41(7)103)99-62(110)46(78)25-30-122-9/h21-24,35,37-42,44,46-54,57-59,102-105H,10-20,25-34,36,76-78H2,1-9H3,(H2,79,106)(H2,80,107)(H,87,115)(H,88,119)(H,89,116)(H,90,111)(H,91,112)(H,92,118)(H,93,120)(H,94,108)(H,95,117)(H,96,113)(H,97,121)(H,98,109)(H,99,110)(H,100,114)(H4,81,82,85)(H4,83,84,86)
InChI Key KAYJBPCHVFSMSY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C75H131N25O21S
Molecular Weight 1751.10 g/mol
Exact Mass 1749.96720746 g/mol
Topological Polar Surface Area (TPSA) 824.00 Ų
XlogP -8.00
Atomic LogP (AlogP) -10.00
H-Bond Acceptor 27
H-Bond Donor 27
Rotatable Bonds 61

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Plantaricin W

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9406 94.06%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6886 68.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9664 96.64%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.9020 90.20%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8039 80.39%
CYP3A4 inhibition - 0.8870 88.70%
CYP2C9 inhibition - 0.8251 82.51%
CYP2C19 inhibition - 0.7656 76.56%
CYP2D6 inhibition - 0.8501 85.01%
CYP1A2 inhibition - 0.8111 81.11%
CYP2C8 inhibition + 0.7937 79.37%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6579 65.79%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7175 71.75%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5041 50.41%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7902 79.02%
Acute Oral Toxicity (c) III 0.6564 65.64%
Estrogen receptor binding - 0.5380 53.80%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.7680 76.80%
Glucocorticoid receptor binding + 0.8250 82.50%
Aromatase binding + 0.8124 81.24%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.7318 73.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.4400 44.00%

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 99.83% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.47% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 99.40% 90.20%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.39% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 98.99% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 98.79% 100.00%
CHEMBL236 P41143 Delta opioid receptor 98.42% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.94% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.93% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.21% 93.10%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 96.85% 98.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.96% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.88% 98.05%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 95.06% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.85% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.97% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.82% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.56% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.42% 91.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.39% 98.33%
CHEMBL230 P35354 Cyclooxygenase-2 91.30% 89.63%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.89% 91.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.92% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.77% 94.45%
CHEMBL249 P25103 Neurokinin 1 receptor 89.74% 99.17%
CHEMBL242 Q92731 Estrogen receptor beta 89.32% 98.35%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.27% 97.29%
CHEMBL259 P32245 Melanocortin receptor 4 89.18% 95.38%
CHEMBL3176 O43603 Galanin receptor 2 89.08% 98.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.06% 88.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.74% 93.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.18% 85.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.14% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.70% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.50% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.21% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.20% 95.89%
CHEMBL3232685 O00257 E3 SUMO-protein ligase CBX4 83.64% 93.00%
CHEMBL4581 P52732 Kinesin-like protein 1 83.09% 93.18%
CHEMBL4801 P29466 Caspase-1 82.80% 96.85%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.76% 97.88%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 82.60% 88.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.56% 95.50%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 82.54% 98.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.23% 96.95%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.23% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.96% 96.37%
CHEMBL3018 Q9Y5Y6 Matriptase 81.61% 98.33%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.51% 92.80%
CHEMBL4123 P30989 Neurotensin receptor 1 81.07% 96.67%
CHEMBL4071 P08311 Cathepsin G 80.36% 94.64%

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 139586573
LOTUS LTS0179995
wikiData Q77509385