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Pleurocidin

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 336b4602-5085-46dc-9486-7e17a21eace9
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILES (Canonical) CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CO)NC(=O)CNC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)CN
SMILES (Isomeric) C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)CN)O
InChI InChI=1S/C129H192N36O29/c1-69(2)48-92(122(186)165-108(77(13)167)128(192)161-97(54-82-59-135-66-142-82)121(185)158-95(52-80-40-42-85(168)43-41-80)120(184)162-100(129(193)194)49-70(3)4)155-111(175)75(11)145-109(173)73(9)147-114(178)88(36-22-26-44-130)149-103(170)63-140-127(191)107(72(7)8)164-124(188)99(56-84-61-137-68-144-84)160-116(180)89(37-23-27-45-131)150-104(171)64-141-126(190)106(71(5)6)163-123(187)98(55-83-60-136-67-143-83)156-112(176)76(12)146-110(174)74(10)148-115(179)90(38-24-28-46-132)153-117(181)91(39-25-29-47-133)154-118(182)93(50-78-30-16-14-17-31-78)157-119(183)94(51-79-32-18-15-19-33-79)159-125(189)101(65-166)152-105(172)62-139-113(177)96(151-102(169)57-134)53-81-58-138-87-35-21-20-34-86(81)87/h14-21,30-35,40-43,58-61,66-77,88-101,106-108,138,166-168H,22-29,36-39,44-57,62-65,130-134H2,1-13H3,(H,135,142)(H,136,143)(H,137,144)(H,139,177)(H,140,191)(H,141,190)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,170)(H,150,171)(H,151,169)(H,152,172)(H,153,181)(H,154,182)(H,155,175)(H,156,176)(H,157,183)(H,158,185)(H,159,189)(H,160,180)(H,161,192)(H,162,184)(H,163,187)(H,164,188)(H,165,186)(H,193,194)/t73-,74-,75-,76-,77+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,106-,107-,108-/m0/s1
InChI Key MZJIKFCSPTZIFT-UVKRQXBBSA-N
Popularity 53 references in papers

Physical and Chemical Properties

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Molecular Formula C129H192N36O29
Molecular Weight 2711.10 g/mol
Exact Mass 2710.4689491 g/mol
Topological Polar Surface Area (TPSA) 1030.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -7.01
H-Bond Acceptor 36
H-Bond Donor 37
Rotatable Bonds 87

Synonyms

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190324-47-1
RefChem:929436
GWGSFFKKAAHVGKHVGKAALTHYL
orb2277133
SCHEMBL29358003
DA-56930
T80348

2D Structure

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2D Structure of Pleurocidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9557 95.57%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4612 46.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9703 97.03%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8713 87.13%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.8161 81.61%
CYP3A4 inhibition - 0.8708 87.08%
CYP2C9 inhibition - 0.8574 85.74%
CYP2C19 inhibition - 0.8275 82.75%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.9077 90.77%
CYP2C8 inhibition + 0.8235 82.35%
CYP inhibitory promiscuity - 0.8025 80.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.8000 80.00%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7323 73.23%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9595 95.95%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7873 78.73%
Acute Oral Toxicity (c) III 0.6071 60.71%
Estrogen receptor binding - 0.6272 62.72%
Androgen receptor binding + 0.7550 75.50%
Thyroid receptor binding + 0.8351 83.51%
Glucocorticoid receptor binding + 0.8657 86.57%
Aromatase binding + 0.8309 83.09%
PPAR gamma + 0.7871 78.71%
Honey bee toxicity - 0.6907 69.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6541 65.41%
Fish aquatic toxicity + 0.6620 66.20%

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%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.85% 97.23%
CHEMBL1255126 O15151 Protein Mdm4 99.75% 90.20%
CHEMBL3837 P07711 Cathepsin L 99.45% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 98.81% 89.63%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 98.55% 92.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.70% 99.17%
CHEMBL3176 O43603 Galanin receptor 2 97.53% 98.89%
CHEMBL3038469 P24941 CDK2/Cyclin A 97.33% 91.38%
CHEMBL4040 P28482 MAP kinase ERK2 96.02% 83.82%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 95.77% 96.28%
CHEMBL2535 P11166 Glucose transporter 95.71% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.68% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.35% 95.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 95.01% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.68% 88.42%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 94.34% 98.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.12% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.21% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.10% 91.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.78% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.35% 97.64%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 92.19% 82.86%
CHEMBL2514 O95665 Neurotensin receptor 2 92.17% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 92.13% 87.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.13% 94.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.94% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 91.82% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.55% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.41% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.38% 92.29%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 90.79% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.41% 96.90%
CHEMBL259 P32245 Melanocortin receptor 4 90.20% 95.38%
CHEMBL236 P41143 Delta opioid receptor 89.29% 99.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.18% 98.05%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.78% 88.56%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 88.38% 88.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 87.46% 88.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.74% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.67% 90.08%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 85.07% 95.48%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.74% 96.67%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.73% 97.53%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.53% 89.33%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.36% 96.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.32% 97.21%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 80.84% 94.55%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.69% 82.38%
CHEMBL2424 Q04760 Glyoxalase I 80.67% 91.67%

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 16130552
LOTUS LTS0215241
wikiData Q105175633