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Parasiticein

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 96f6babb-ea3d-40d8-8de6-aa07ede0acc5
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 3-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[2-[2-[[2-[[5-amino-2-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[3-hydroxy-1-[(1-hydroxy-3-oxopropan-2-yl)amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C100H167N25O38S/c1-21-43(10)72(94(157)113-59(30-39(2)3)84(147)114-63(36-128)88(151)112-62(33-68(140)141)87(150)121-74(49(16)132)96(159)107-55(34-126)35-127)119-89(152)64(37-129)115-93(156)71(42(8)9)118-85(148)60(31-40(4)5)110-81(144)46(13)105-92(155)70(41(6)7)117-86(149)61(32-54-22-24-56(137)25-23-54)111-80(143)45(12)104-79(142)44(11)106-95(158)73(48(15)131)120-83(146)58(27-29-67(102)139)108-82(145)57(26-28-66(101)138)109-97(160)76(51(18)134)124-100(163)78(53(20)136)125-99(162)77(52(19)135)122-90(153)65(38-164)116-98(161)75(50(17)133)123-91(154)69(103)47(14)130/h22-25,34,39-53,55,57-65,69-78,127-137,164H,21,26-33,35-38,103H2,1-20H3,(H2,101,138)(H2,102,139)(H,104,142)(H,105,155)(H,106,158)(H,107,159)(H,108,145)(H,109,160)(H,110,144)(H,111,143)(H,112,151)(H,113,157)(H,114,147)(H,115,156)(H,116,161)(H,117,149)(H,118,148)(H,119,152)(H,120,146)(H,121,150)(H,122,153)(H,123,154)(H,124,163)(H,125,162)(H,140,141)
InChI Key BALTWAQVILXBCN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C100H167N25O38S
Molecular Weight 2359.60 g/mol
Exact Mass 2359.1658120 g/mol
Topological Polar Surface Area (TPSA) 1030.00 Ų
XlogP -12.30
Atomic LogP (AlogP) -15.79
H-Bond Acceptor 39
H-Bond Donor 38
Rotatable Bonds 74

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Parasiticein

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9044 90.44%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8507 85.07%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9476 94.76%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8858 88.58%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.5998 59.98%
CYP2D6 substrate - 0.7981 79.81%
CYP3A4 inhibition - 0.7855 78.55%
CYP2C9 inhibition - 0.8607 86.07%
CYP2C19 inhibition - 0.7512 75.12%
CYP2D6 inhibition - 0.8883 88.83%
CYP1A2 inhibition - 0.8768 87.68%
CYP2C8 inhibition + 0.7163 71.63%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8311 83.11%
Carcinogenicity (trinary) Non-required 0.6701 67.01%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.8270 82.70%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7232 72.32%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.8822 88.22%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6327 63.27%
Acute Oral Toxicity (c) III 0.7129 71.29%
Estrogen receptor binding - 0.5160 51.60%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.7910 79.10%
Glucocorticoid receptor binding + 0.8318 83.18%
Aromatase binding + 0.7936 79.36%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.7626 76.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.4625 46.25%

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 99.89% 98.95%
CHEMBL4801 P29466 Caspase-1 99.64% 96.85%
CHEMBL3837 P07711 Cathepsin L 99.64% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.18% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 98.72% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 98.09% 90.20%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.00% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.81% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 96.01% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.12% 90.17%
CHEMBL301 P24941 Cyclin-dependent kinase 2 94.61% 91.23%
CHEMBL268 P43235 Cathepsin K 94.08% 96.85%
CHEMBL236 P41143 Delta opioid receptor 93.72% 99.35%
CHEMBL3776 Q14790 Caspase-8 93.37% 97.06%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 92.99% 98.94%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 92.85% 97.88%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.52% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.09% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.86% 93.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.78% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.68% 94.45%
CHEMBL4072 P07858 Cathepsin B 90.28% 93.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.63% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.58% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.54% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.10% 96.90%
CHEMBL259 P32245 Melanocortin receptor 4 87.07% 95.38%
CHEMBL3308 P55212 Caspase-6 86.77% 97.56%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 85.80% 94.55%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.59% 85.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.85% 96.37%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.00% 88.42%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 83.55% 97.43%
CHEMBL2334 P42574 Caspase-3 83.53% 98.25%
CHEMBL3176 O43603 Galanin receptor 2 83.49% 98.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.82% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.61% 98.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.38% 100.00%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 81.90% 96.53%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 81.82% 93.85%
CHEMBL340 P08684 Cytochrome P450 3A4 81.54% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.10% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.71% 95.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.13% 89.63%

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 139588125
LOTUS LTS0170254
wikiData Q103816603