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Plw-alpha

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 059b3687-248c-49e4-8f91-08d3d2eb4181
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 4-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-1,3-dihydroxypropyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[3-carboxy-1-oxo-1-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C82H136N22O21S/c1-8-46(3)66(103-76(120)56(29-18-21-38-85)98-79(123)62(45-106)102-81(125)67(47(4)9-2)104-75(119)55(28-17-20-37-84)96-70(114)53(86)35-40-126-7)80(124)99-59(32-34-64(108)109)72(116)92-49(6)69(113)95-58(31-33-63(87)107)71(115)91-48(5)68(112)94-57(30-22-39-90-82(88)89)73(117)97-54(27-16-19-36-83)74(118)101-61(43-65(110)111)78(122)100-60(42-51-25-14-11-15-26-51)77(121)93-52(44-105)41-50-23-12-10-13-24-50/h10-15,23-26,44,46-49,52-62,66-67,79,98,106,123H,8-9,16-22,27-43,45,83-86H2,1-7H3,(H2,87,107)(H,91,115)(H,92,116)(H,93,121)(H,94,112)(H,95,113)(H,96,114)(H,97,117)(H,99,124)(H,100,122)(H,101,118)(H,102,125)(H,103,120)(H,104,119)(H,108,109)(H,110,111)(H4,88,89,90)
InChI Key BQGBJFSYHVCAAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H136N22O21S
Molecular Weight 1798.20 g/mol
Exact Mass 1796.99711061 g/mol
Topological Polar Surface Area (TPSA) 759.00 Ų
XlogP -8.20
Atomic LogP (AlogP) -5.50
H-Bond Acceptor 26
H-Bond Donor 25
Rotatable Bonds 66

Synonyms

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PLW-a
RefChem:174939
4-((1-((1-((1-((1-((5-amino-1-((2-carboxy-1-((1-((1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl)-2-phenylethyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)pentyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-4-((2-((6-amino-2-((2-((2-((6-amino-2-((2-amino-1-hydroxy-4-(methylsulfanyl)butylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1,3-dihydroxypropyl)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)butanoate
4-((1-((1-((1-((1-((5-amino-1-((2-carboxy-1-((1-((1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl)-2-phenylethyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)pentyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-4-((2-((6-amino-2-((2-((2-((6-amino-2-((2-amino-1-hydroxy-4-(methylsulphanyl)butylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1,3-dihydroxypropyl)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)butanoate
4-((1-((1-((1-((1-((5-amino-1-((2-carboxy-1-((1-((1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl)-2-phenylethyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)pentyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)-4-((2-((6-amino-2-((2-((2-((6-amino-2-((2-amino-1-hydroxy-4-(methylsulphanyl)butylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1,3-dihydroxypropyl)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylpentylidene)amino)butanoic acid
4-((2-((6-amino-2-((2-((2-((6-amino-2-((2-amino-4-methylsulfanylbutanoyl)amino)hexanoyl)amino)-3-methylpentanoyl)amino)-1,3-dihydroxypropyl)amino)hexanoyl)amino)-3-methylpentanoyl)amino)-5-((1-((5-amino-1-((1-((1-((6-amino-1-((3-carboxy-1-oxo-1-((1-oxo-1-((1-oxo-3-phenylpropan-2-yl)amino)-3-phenylpropan-2-yl)amino)propan-2-yl)amino)-1-oxohexan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-1,5-dioxopentan-2-yl)amino)-1-oxopropan-2-yl)amino)-5-oxopentanoic acid
4-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-({1-[(1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-4-({2-[(6-amino-2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropyl]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)butanoate
4-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-({1-[(1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-4-({2-[(6-amino-2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropyl]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)butanoate
4-({1-[(1-{[1-({1-[(5-amino-1-{[2-carboxy-1-({1-[(1-oxo-3-phenylpropan-2-yl)-C-hydroxycarbonimidoyl]-2-phenylethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}pentyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)-4-({2-[(6-amino-2-{[2-({2-[(6-amino-2-{[2-amino-1-hydroxy-4-(methylsulphanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)-1,3-dihydroxypropyl]amino}-1-hydroxyhexylidene)amino]-1-hydroxy-3-methylpentylidene}amino)butanoic acid
4-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-1,3-dihydroxypropyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-5-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[3-carboxy-1-oxo-1-[[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Plw-alpha

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6795 67.95%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5664 56.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8277 82.77%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8776 87.76%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate + 0.5912 59.12%
CYP2D6 substrate - 0.8342 83.42%
CYP3A4 inhibition - 0.7356 73.56%
CYP2C9 inhibition - 0.7600 76.00%
CYP2C19 inhibition - 0.7330 73.30%
CYP2D6 inhibition - 0.8041 80.41%
CYP1A2 inhibition - 0.8271 82.71%
CYP2C8 inhibition + 0.7351 73.51%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6491 64.91%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7939 79.39%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7171 71.71%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5166 51.66%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6403 64.03%
Acute Oral Toxicity (c) III 0.6347 63.47%
Estrogen receptor binding - 0.5870 58.70%
Androgen receptor binding + 0.7613 76.13%
Thyroid receptor binding + 0.8039 80.39%
Glucocorticoid receptor binding + 0.8526 85.26%
Aromatase binding + 0.8224 82.24%
PPAR gamma + 0.7909 79.09%
Honey bee toxicity - 0.7164 71.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8539 85.39%

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 99.90% 98.95%
CHEMBL1255126 O15151 Protein Mdm4 98.98% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 98.52% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 98.38% 97.23%
CHEMBL4801 P29466 Caspase-1 98.22% 96.85%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.01% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.70% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 96.78% 100.00%
CHEMBL3837 P07711 Cathepsin L 96.68% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.53% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.49% 93.56%
CHEMBL4071 P08311 Cathepsin G 94.64% 94.64%
CHEMBL221 P23219 Cyclooxygenase-1 94.31% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.91% 96.00%
CHEMBL3776 Q14790 Caspase-8 92.73% 97.06%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.96% 82.69%
CHEMBL236 P41143 Delta opioid receptor 90.88% 99.35%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.32% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.59% 93.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.06% 88.42%
CHEMBL230 P35354 Cyclooxygenase-2 87.91% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.14% 94.08%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 86.50% 98.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.10% 90.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.96% 98.05%
CHEMBL4040 P28482 MAP kinase ERK2 85.95% 83.82%
CHEMBL2327 P21452 Neurokinin 2 receptor 85.58% 98.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.34% 96.37%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.82% 94.62%
CHEMBL4581 P52732 Kinesin-like protein 1 84.26% 93.18%
CHEMBL3308 P55212 Caspase-6 83.84% 97.56%
CHEMBL2535 P11166 Glucose transporter 83.73% 98.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.59% 95.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.28% 96.67%
CHEMBL2885 P07451 Carbonic anhydrase III 82.86% 87.45%
CHEMBL1781 P11387 DNA topoisomerase I 82.04% 97.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.47% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.37% 91.19%
CHEMBL3018 Q9Y5Y6 Matriptase 81.29% 98.33%
CHEMBL3891 P07384 Calpain 1 81.11% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.98% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.09% 94.45%

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 139586569
LOTUS LTS0048624
wikiData Q77509180