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Paracelsin

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 438dda12-73c5-433e-9f8e-0fb4b58d999c
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-N-[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(2S)-2-[[(2S)-1-[[1-[[1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C88H145N23O24/c1-44(2)60(69(125)108-87(23,24)78(134)109-85(19,20)75(131)99-53(35-38-57(90)115)66(122)98-52(34-37-56(89)114)65(121)96-51(43-112)41-50-31-28-27-29-32-50)100-68(124)55-33-30-40-111(55)79(135)88(25,26)110-77(133)86(21,22)103-59(117)42-92-71(127)80(9,10)107-70(126)61(45(3)4)101-76(132)84(17,18)106-67(123)54(36-39-58(91)116)97-62(118)46(5)93-73(129)82(13,14)104-64(120)48(7)95-74(130)83(15,16)105-63(119)47(6)94-72(128)81(11,12)102-49(8)113/h27-29,31-32,44-48,51-55,60-61,112H,30,33-43H2,1-26H3,(H2,89,114)(H2,90,115)(H2,91,116)(H,92,127)(H,93,129)(H,94,128)(H,95,130)(H,96,121)(H,97,118)(H,98,122)(H,99,131)(H,100,124)(H,101,132)(H,102,113)(H,103,117)(H,104,120)(H,105,119)(H,106,123)(H,107,126)(H,108,125)(H,109,134)(H,110,133)/t46-,47-,48-,51?,52-,53-,54-,55-,60-,61-/m0/s1
InChI Key BTEMFPRMBHUSHB-PKESLDLMSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C88H145N23O24
Molecular Weight 1909.20 g/mol
Exact Mass 1908.08328259 g/mol
Topological Polar Surface Area (TPSA) 723.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -6.07
H-Bond Acceptor 24
H-Bond Donor 23
Rotatable Bonds 52

Synonyms

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Paracelsin A
88526-44-7

2D Structure

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2D Structure of Paracelsin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7383 73.83%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5085 50.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9501 95.01%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8549 85.49%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition + 0.5955 59.55%
CYP2C9 inhibition - 0.9054 90.54%
CYP2C19 inhibition - 0.6917 69.17%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.8938 89.38%
CYP2C8 inhibition + 0.6493 64.93%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6415 64.15%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7908 79.08%
Skin corrosion - 0.9075 90.75%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7168 71.68%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5032 50.32%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6243 62.43%
Acute Oral Toxicity (c) III 0.6516 65.16%
Estrogen receptor binding - 0.5663 56.63%
Androgen receptor binding + 0.7489 74.89%
Thyroid receptor binding + 0.7797 77.97%
Glucocorticoid receptor binding + 0.8359 83.59%
Aromatase binding + 0.8115 81.15%
PPAR gamma + 0.8101 81.01%
Honey bee toxicity - 0.7713 77.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity - 0.5706 57.06%

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 99.93% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.54% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.27% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.97% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 96.14% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.64% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.35% 82.69%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.21% 98.24%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.00% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 93.20% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.04% 97.14%
CHEMBL3837 P07711 Cathepsin L 93.00% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 92.73% 91.19%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 92.39% 96.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.03% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.87% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 90.99% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.94% 93.00%
CHEMBL1873 P00750 Tissue-type plasminogen activator 89.99% 93.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.02% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.91% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.20% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.59% 97.23%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.59% 96.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.58% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.51% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.11% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.68% 89.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.55% 94.66%
CHEMBL5028 O14672 ADAM10 84.20% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.74% 88.42%
CHEMBL249 P25103 Neurokinin 1 receptor 83.28% 99.17%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.20% 98.94%
CHEMBL2327 P21452 Neurokinin 2 receptor 82.01% 98.89%
CHEMBL259 P32245 Melanocortin receptor 4 81.59% 95.38%
CHEMBL2664 P23526 Adenosylhomocysteinase 80.86% 86.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.51% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.31% 96.28%

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 16132361
LOTUS LTS0052914
wikiData Q104945557