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Myropeptin B

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 80649c9b-2d57-4988-9582-6d139dde1824
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[2-[3-[[2-[[2-[[(2S)-2-[3-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C83H142N18O20/c1-26-27-28-29-30-31-32-33-34-41-55(103)89-80(18,19)69(117)100-47-36-39-52(100)60(108)92-78(14,15)67(115)97-82(22,23)71(119)101-48-37-40-53(101)61(109)93-77(12,13)66(114)96-81(20,21)70(118)99-46-35-38-51(99)59(107)87-50(3)58(106)90-73(4,5)62(110)84-44-42-54(102)86-49(2)57(105)91-76(10,11)65(113)94-74(6,7)63(111)85-45-43-56(104)88-75(8,9)64(112)95-79(16,17)68(116)98-83(24,25)72(120)121/h49-53H,26-48H2,1-25H3,(H,84,110)(H,85,111)(H,86,102)(H,87,107)(H,88,104)(H,89,103)(H,90,106)(H,91,105)(H,92,108)(H,93,109)(H,94,113)(H,95,112)(H,96,114)(H,97,115)(H,98,116)(H,120,121)/t49-,50-,51-,52-,53-/m0/s1
InChI Key JOSZEHOSQKJAHT-QDDNDEIWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C83H142N18O20
Molecular Weight 1712.10 g/mol
Exact Mass 1711.06477899 g/mol
Topological Polar Surface Area (TPSA) 535.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.83
H-Bond Acceptor 19
H-Bond Donor 16
Rotatable Bonds 45

Synonyms

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RefChem:160456
2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-3-((1-hydroxy-2-((1-hydroxy-2-(((2S)-1-hydroxy-2-((1-hydroxy-3-((1-hydroxy-2-(((2S)-1-hydroxy-2-((hydroxy((2S)-1-(2-((1-hydroxy-2-((hydroxy((2S)-1-(2-((1-hydroxy-2-((hydroxy((2S)-1-(2-((1-hydroxydodecylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-2-methylpropylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-2-methylpropylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)propylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)-2-methylpropanoate
2-((2-((2-(3-((2-((2-(((2S)-2-(3-((2-(((2S)-2-(((2S)-1-(2-((2-(((2S)-1-(2-((2-(((2S)-1-(2-(dodecanoylamino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)propanoyl)amino)-2-methylpropanoyl)amino)propanoylamino)propanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-2-methylpropanoic acid
2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-3-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({1-hydroxy-3-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-(2-{[1-hydroxy-2-({hydroxy[(2S)-1-(2-{[1-hydroxy-2-({hydroxy[(2S)-1-{2-[(1-hydroxydodecylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)-2-methylpropylidene]amino}-2-methylpropanoyl)pyrrolidin-2-yl]methylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-2-methylpropanoate
2-[[2-[[2-[3-[[2-[[2-[[(2S)-2-[3-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoic acid
CHEBI:210035

2D Structure

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2D Structure of Myropeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8556 85.56%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5503 55.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9208 92.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9510 95.10%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7894 78.94%
CYP3A4 substrate + 0.6826 68.26%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8715 87.15%
CYP3A4 inhibition - 0.8342 83.42%
CYP2C9 inhibition - 0.8420 84.20%
CYP2C19 inhibition - 0.7751 77.51%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.9040 90.40%
CYP2C8 inhibition - 0.5634 56.34%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6482 64.82%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7088 70.88%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8369 83.69%
Acute Oral Toxicity (c) III 0.6372 63.72%
Estrogen receptor binding - 0.5230 52.30%
Androgen receptor binding + 0.7583 75.83%
Thyroid receptor binding + 0.7211 72.11%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7946 79.46%
PPAR gamma + 0.7722 77.22%
Honey bee toxicity - 0.8908 89.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7175 71.75%
Fish aquatic toxicity + 0.8324 83.24%

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 99.81% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.55% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.63% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.31% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.13% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.45% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.33% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 95.28% 98.24%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.25% 92.86%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.14% 96.31%
CHEMBL1914 P06276 Butyrylcholinesterase 95.07% 95.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 94.95% 92.12%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.80% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.64% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.24% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 93.64% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 93.51% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.35% 96.47%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 93.01% 87.16%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.47% 100.00%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 91.91% 94.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.73% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 91.65% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.97% 99.23%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.75% 95.34%
CHEMBL4040 P28482 MAP kinase ERK2 89.71% 83.82%
CHEMBL2474 P53582 Methionine aminopeptidase 1 89.39% 97.09%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.20% 97.50%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 88.87% 97.50%
CHEMBL1968 P07099 Epoxide hydrolase 1 88.42% 98.57%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.35% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.69% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.62% 97.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.53% 91.81%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 87.22% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.99% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.52% 95.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.48% 95.36%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.10% 94.50%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 84.89% 95.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.81% 93.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.72% 96.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.51% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.31% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.03% 96.90%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 83.85% 98.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.50% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.45% 95.71%
CHEMBL3105 P09874 Poly [ADP-ribose] polymerase-1 83.10% 93.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.95% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.90% 93.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.87% 90.24%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.86% 96.67%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 80.45% 83.14%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.32% 89.33%

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 146683248
LOTUS LTS0042011
wikiData Q105132507