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Micropeptin MZ1019

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 6a09bacd-e817-4616-b4c3-a4b803eb8379
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-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]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)CC)OC)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)OS(=O)(=O)O)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)OC)CCCN=C(N)N)NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)C
InChI InChI=1S/C41H65N9O17S2/c1-8-22(3)31-40(57)66-24(5)32(48-36(53)29(67-69(61,62)63)21-65-68(58,59)60)37(54)45-26(16-13-19-44-41(42)43)34(51)46-27-17-18-30(64-7)50(38(27)55)33(23(4)9-2)39(56)49(6)28(35(52)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33H,8-9,13,16-21H2,1-7H3,(H,45,54)(H,46,51)(H,47,52)(H,48,53)(H4,42,43,44)(H,58,59,60)(H,61,62,63)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1
InChI Key ANMNVFNXQIABAK-WLQPTDKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H65N9O17S2
Molecular Weight 1020.10 g/mol
Exact Mass 1019.39398399 g/mol
Topological Polar Surface Area (TPSA) 401.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.94
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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CHEMBL1076835

2D Structure

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2D Structure of Micropeptin MZ1019

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7421 74.21%
Caco-2 - 0.8660 86.60%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.4976 49.76%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8189 81.89%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8433 84.33%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.8772 87.72%
CYP3A4 substrate + 0.7365 73.65%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.8969 89.69%
CYP2C9 inhibition - 0.7301 73.01%
CYP2C19 inhibition - 0.7158 71.58%
CYP2D6 inhibition - 0.8585 85.85%
CYP1A2 inhibition - 0.7373 73.73%
CYP2C8 inhibition + 0.7701 77.01%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5235 52.35%
Carcinogenicity (trinary) Non-required 0.5717 57.17%
Eye corrosion - 0.9773 97.73%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7593 75.93%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4261 42.61%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5832 58.32%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5841 58.41%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding + 0.6214 62.14%
Glucocorticoid receptor binding + 0.6760 67.60%
Aromatase binding + 0.6488 64.88%
PPAR gamma + 0.8022 80.22%
Honey bee toxicity - 0.6893 68.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7551 75.51%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.57% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.46% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.76% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.75% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.20% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 93.62% 98.59%
CHEMBL3837 P07711 Cathepsin L 92.55% 96.61%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.66% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.60% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.53% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 89.83% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.28% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.64% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.12% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 87.84% 96.76%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.65% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.39% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.28% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.26% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.29% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.23% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.23% 83.82%

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 45379737
LOTUS LTS0153837
wikiData Q77484358