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Rohdei-litorin

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 45c6950b-57c6-4eea-baf2-6826adffe2b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILES (Canonical) CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C5CCC(=O)N5
SMILES (Isomeric) CCC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]5CCC(=O)N5
InChI InChI=1S/C51H69N13O11S/c1-6-27(2)42(63-46(70)36-16-17-40(66)58-36)51(75)62-38(21-31-23-54-34-15-11-10-14-33(31)34)47(71)57-28(3)45(69)64-43(29(4)65)50(74)55-25-41(67)59-39(22-32-24-53-26-56-32)49(73)61-37(20-30-12-8-7-9-13-30)48(72)60-35(44(52)68)18-19-76-5/h7-15,23-24,26-29,35-39,42-43,54,65H,6,16-22,25H2,1-5H3,(H2,52,68)(H,53,56)(H,55,74)(H,57,71)(H,58,66)(H,59,67)(H,60,72)(H,61,73)(H,62,75)(H,63,70)(H,64,69)/t27?,28-,29+,35-,36-,37-,38-,39-,42-,43-/m0/s1
InChI Key NMFJABRQXAWSEW-FDPISEIISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H69N13O11S
Molecular Weight 1072.20 g/mol
Exact Mass 1071.49602124 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -1.61
H-Bond Acceptor 13
H-Bond Donor 13
Rotatable Bonds 29

Synonyms

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Pglu-leu-trp-ala-thr-gly-his-phe-met-NH2
Ranatensin, 2-L-leucine-3-de-L-proline-4-de-L-glutamine-7-L-threonine-
Pyroglutamyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamide

2D Structure

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2D Structure of Rohdei-litorin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9608 96.08%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3125 31.25%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.8082 80.82%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.8009 80.09%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9847 98.47%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8727 87.27%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 0.5942 59.42%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition - 0.8347 83.47%
CYP2C9 inhibition - 0.7598 75.98%
CYP2C19 inhibition - 0.8196 81.96%
CYP2D6 inhibition - 0.8830 88.30%
CYP1A2 inhibition - 0.8857 88.57%
CYP2C8 inhibition + 0.7795 77.95%
CYP inhibitory promiscuity - 0.9398 93.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6416 64.16%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8985 89.85%
Skin irritation - 0.7849 78.49%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6849 68.49%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8750 87.50%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8326 83.26%
Acute Oral Toxicity (c) III 0.5927 59.27%
Estrogen receptor binding + 0.7418 74.18%
Androgen receptor binding + 0.6265 62.65%
Thyroid receptor binding + 0.6444 64.44%
Glucocorticoid receptor binding + 0.6765 67.65%
Aromatase binding + 0.6936 69.36%
PPAR gamma + 0.7220 72.20%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.6918 69.18%

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 99.95% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.63% 97.64%
CHEMBL230 P35354 Cyclooxygenase-2 99.38% 89.63%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.18% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.25% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 96.98% 90.20%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.92% 88.42%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.81% 91.81%
CHEMBL4040 P28482 MAP kinase ERK2 96.65% 83.82%
CHEMBL259 P32245 Melanocortin receptor 4 96.33% 95.38%
CHEMBL2535 P11166 Glucose transporter 95.43% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.41% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.25% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 94.43% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 94.42% 90.17%
CHEMBL4644 P41968 Melanocortin receptor 3 93.62% 99.52%
CHEMBL255 P29275 Adenosine A2b receptor 92.39% 98.59%
CHEMBL213 P08588 Beta-1 adrenergic receptor 92.32% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.41% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.31% 99.23%
CHEMBL3202 P48147 Prolyl endopeptidase 89.90% 90.65%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.52% 90.24%
CHEMBL4302 P08183 P-glycoprotein 1 89.38% 92.98%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.03% 90.08%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.70% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.39% 93.03%
CHEMBL2514 O95665 Neurotensin receptor 2 87.03% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.00% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.88% 85.31%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 85.53% 95.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.75% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.59% 96.00%
CHEMBL5028 O14672 ADAM10 84.49% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.23% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.82% 95.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.54% 96.67%
CHEMBL261 P00915 Carbonic anhydrase I 83.51% 96.76%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.32% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.32% 98.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.09% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.98% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.66% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.81% 96.90%
CHEMBL3729 P22748 Carbonic anhydrase IV 80.79% 99.23%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.57% 92.22%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.48% 95.48%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 80.06% 90.00%

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 5486984
LOTUS LTS0109823
wikiData Q105181743