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Micropeptin KB1048

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 13df74c4-8746-4f54-8a65-80fa950f328c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H77ClN10O13/c1-10-13-14-17-36(62)54-33(25-38(63)72-9)43(65)58-40-28(6)73-48(70)39(26(4)11-2)57-44(66)34(24-29-18-20-35(61)30(50)23-29)59(7)47(69)41(27(5)12-3)60-37(71-8)21-19-32(46(60)68)56-42(64)31(55-45(40)67)16-15-22-53-49(51)52/h18,20,23,26-28,31-34,37,39-41,61H,10-17,19,21-22,24-25H2,1-9H3,(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,51,52,53)/t26-,27+,28+,31+,32+,33-,34+,37-,39+,40+,41+/m1/s1
InChI Key ZBTUUKPQIAJGEH-OXWULJHXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C49H77ClN10O13
Molecular Weight 1049.60 g/mol
Exact Mass 1048.5360102 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Micropeptin KB1048

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7416 74.16%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4819 48.19%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.7978 79.78%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9192 91.92%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate + 0.8722 87.22%
CYP3A4 substrate + 0.7482 74.82%
CYP2C9 substrate + 0.5850 58.50%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition - 0.7973 79.73%
CYP2C9 inhibition - 0.7821 78.21%
CYP2C19 inhibition - 0.7512 75.12%
CYP2D6 inhibition - 0.8226 82.26%
CYP1A2 inhibition - 0.8100 81.00%
CYP2C8 inhibition + 0.8310 83.10%
CYP inhibitory promiscuity - 0.9763 97.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5746 57.46%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4124 41.24%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.8135 81.35%
Acute Oral Toxicity (c) III 0.5866 58.66%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding + 0.6081 60.81%
Glucocorticoid receptor binding + 0.5866 58.66%
Aromatase binding + 0.6790 67.90%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.6916 69.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9571 95.71%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.77% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.68% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.05% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.63% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.23% 95.89%
CHEMBL4072 P07858 Cathepsin B 93.51% 93.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.83% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.16% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.07% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.06% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.88% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.16% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.09% 97.14%
CHEMBL3837 P07711 Cathepsin L 88.55% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.41% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.12% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.95% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 86.45% 91.19%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.21% 95.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.00% 89.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.81% 99.15%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.67% 95.00%
CHEMBL4208 P20618 Proteasome component C5 84.23% 90.00%
CHEMBL1949 P62937 Cyclophilin A 83.55% 98.57%
CHEMBL4644 P41968 Melanocortin receptor 3 83.31% 99.52%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.26% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.15% 90.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.84% 100.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.75% 96.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.73% 90.24%
CHEMBL255 P29275 Adenosine A2b receptor 82.35% 98.59%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.97% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.89% 93.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.70% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.65% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 81.52% 94.73%
CHEMBL259 P32245 Melanocortin receptor 4 80.76% 95.38%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.57% 96.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.40% 97.33%

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 146683762
LOTUS LTS0006861
wikiData Q105370852