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Mirabamide H

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 fc3cec1f-cd95-4719-8b6e-de2a68e5a53f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(4Z,6E)-3-hydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C66H102ClN13O19/c1-16-32(5)26-33(6)18-23-46(83)36(9)57(87)70-29-48(85)73-43(17-2)59(89)76-50(37(10)68)61(91)75-49(34(7)35(8)56(69)86)60(90)77-51-54(31(3)4)99-66(96)45-27-41(67)24-25-80(45)65(95)52(55(98-15)40-19-21-42(82)22-20-40)78-63(93)53(39(12)81)79(13)64(94)38(11)72-47(84)28-71-58(88)44(30-97-14)74-62(51)92/h17-23,26,31-32,34-39,41,44-46,49-55,81-83H,16,24-25,27-30,68H2,1-15H3,(H2,69,86)(H,70,87)(H,71,88)(H,72,84)(H,73,85)(H,74,92)(H,75,91)(H,76,89)(H,77,90)(H,78,93)/b23-18-,33-26+,43-17-/t32?,34-,35+,36?,37-,38-,39+,41-,44+,45-,46?,49-,50-,51+,52+,53-,54+,55+/m0/s1
InChI Key JTGKDTRWYWFPLP-HEIJXINOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C66H102ClN13O19
Molecular Weight 1417.00 g/mol
Exact Mass 1415.7103458 g/mol
Topological Polar Surface Area (TPSA) 477.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -2.05
H-Bond Acceptor 20
H-Bond Donor 14
Rotatable Bonds 26

Synonyms

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RefChem:159012
(2R,3S,4S)-4-(((2S,3S)-3-amino-2-(((Z)-2-((2-(((4Z,6E)-3-hydroxy-2,6,8-trimethyldeca-4,6-dienoyl)amino)acetyl)amino)but-2-enoyl)amino)butanoyl)amino)-N'-((3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-((1R)-1-hydroxyethyl)-3-((R)-(4-hydroxyphenyl)-methoxymethyl)-15-(methoxymethyl)-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo(20.4.0)hexacosan-18-yl)-2,3-dimethylpentanediamide
(2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(4Z,6E)-3-hydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(3R,6S,9S,15R,18R,19R,22S,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-3-[(R)-(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
CHEMBL1689429
CHEBI:68406
Q27136905

2D Structure

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2D Structure of Mirabamide H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7952 79.52%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Lysosomes 0.4923 49.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7957 79.57%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9706 97.06%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.8776 87.76%
CYP3A4 substrate + 0.7581 75.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8431 84.31%
CYP3A4 inhibition - 0.7879 78.79%
CYP2C9 inhibition - 0.7878 78.78%
CYP2C19 inhibition - 0.7803 78.03%
CYP2D6 inhibition - 0.8277 82.77%
CYP1A2 inhibition - 0.8153 81.53%
CYP2C8 inhibition + 0.8535 85.35%
CYP inhibitory promiscuity - 0.9431 94.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4950 49.50%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7258 72.58%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5015 50.15%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6897 68.97%
Acute Oral Toxicity (c) III 0.5922 59.22%
Estrogen receptor binding + 0.6153 61.53%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.7362 73.62%
Glucocorticoid receptor binding + 0.7910 79.10%
Aromatase binding + 0.7491 74.91%
PPAR gamma + 0.8213 82.13%
Honey bee toxicity - 0.6216 62.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9265 92.65%

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 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.21% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.07% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.01% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.78% 98.59%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 95.42% 83.14%
CHEMBL236 P41143 Delta opioid receptor 95.04% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.52% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.11% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.87% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 92.31% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.36% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.90% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.55% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.33% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.82% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.57% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.67% 90.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.05% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.01% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.77% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.68% 94.33%
CHEMBL4208 P20618 Proteasome component C5 86.62% 90.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.52% 98.05%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.05% 97.31%
CHEMBL3384 Q16512 Protein kinase N1 85.77% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.52% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.49% 85.00%
CHEMBL3837 P07711 Cathepsin L 85.46% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.37% 96.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.07% 96.11%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.92% 81.58%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.20% 89.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.66% 89.62%
CHEMBL340 P08684 Cytochrome P450 3A4 82.40% 91.19%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.06% 96.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.81% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.69% 92.29%
CHEMBL1949 P62937 Cyclophilin A 81.66% 98.57%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 81.32% 94.36%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.11% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.39% 100.00%

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 51041989
LOTUS LTS0173461
wikiData Q27136905