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Micropeptin KB984

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 cacd9aaa-2478-47a8-8245-a786fb8f459b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-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/C48H76N10O12/c1-10-12-14-21-35(59)52-33(26-37(60)69-9)42(62)56-39-29(6)70-47(67)38(28(5)11-2)55-43(63)34(25-30-18-15-13-16-19-30)57(7)46(66)40(27(3)4)58-36(68-8)23-22-32(45(58)65)54-41(61)31(53-44(39)64)20-17-24-51-48(49)50/h13,15-16,18-19,27-29,31-34,36,38-40H,10-12,14,17,20-26H2,1-9H3,(H,52,59)(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H4,49,50,51)/t28-,29-,31-,32-,33+,34-,36+,38-,39-,40-/m0/s1
InChI Key XDAMLEAPLXFLAC-CSAXWXJNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76N10O12
Molecular Weight 985.20 g/mol
Exact Mass 984.56441790 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.29
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Micropeptin KB984

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6187 61.87%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6057 60.57%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.7979 79.79%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9420 94.20%
P-glycoprotein inhibitior + 0.7575 75.75%
P-glycoprotein substrate + 0.8818 88.18%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate + 0.5820 58.20%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.7807 78.07%
CYP2C9 inhibition - 0.7877 78.77%
CYP2C19 inhibition - 0.7760 77.60%
CYP2D6 inhibition - 0.8712 87.12%
CYP1A2 inhibition - 0.8653 86.53%
CYP2C8 inhibition + 0.8000 80.00%
CYP inhibitory promiscuity - 0.9831 98.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6211 62.11%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7759 77.59%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5628 56.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6583 65.83%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5096 50.96%
skin sensitisation - 0.8573 85.73%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.7285 72.85%
Acute Oral Toxicity (c) III 0.5820 58.20%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.6659 66.59%
Thyroid receptor binding + 0.6066 60.66%
Glucocorticoid receptor binding + 0.6307 63.07%
Aromatase binding + 0.6629 66.29%
PPAR gamma + 0.7982 79.82%
Honey bee toxicity - 0.7087 70.87%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9135 91.35%

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 99.90% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.78% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.10% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL4072 P07858 Cathepsin B 95.29% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.31% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.25% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.89% 97.64%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.34% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.65% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.28% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.83% 93.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.01% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.69% 95.89%
CHEMBL3837 P07711 Cathepsin L 89.43% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.84% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.12% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.98% 96.47%
CHEMBL4644 P41968 Melanocortin receptor 3 85.33% 99.52%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.61% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.61% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.56% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.43% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.37% 97.33%
CHEMBL3891 P07384 Calpain 1 82.14% 93.04%
CHEMBL1949 P62937 Cyclophilin A 80.38% 98.57%
CHEMBL2535 P11166 Glucose transporter 80.32% 98.75%

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 146683764
LOTUS LTS0137659
wikiData Q105325584