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Mirabamide G

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 cd58cd18-19be-4e3b-b66b-755d7c07a3d1
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)-2,3-dihydroxy-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) CCC(C)C=C(C)C=CC(C(C)(C(=O)NCC(=O)NC(=CC)C(=O)NC(C(C)N)C(=O)NC(C(C)C(C)C(=O)N)C(=O)NC1C(OC(=O)C2CC(CCN2C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)CNC(=O)C(NC1=O)COC)C)C)C(C)O)C(C3=CC=C(C=C3)O)OC)Cl)C(C)C)O)O
SMILES (Isomeric) CCC(C)/C=C(\C)/C=C\C(C(C)(C(=O)NCC(=O)N/C(=C\C)/C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H]2C[C@H](CCN2C(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O)OC)Cl)C(C)C)O)O
InChI InChI=1S/C66H102ClN13O20/c1-16-32(5)26-33(6)18-23-45(83)66(12,97)65(96)71-29-47(85)73-42(17-2)57(88)76-49(36(9)68)59(90)75-48(34(7)35(8)55(69)86)58(89)77-50-53(31(3)4)100-64(95)44-27-40(67)24-25-80(44)63(94)51(54(99-15)39-19-21-41(82)22-20-39)78-61(92)52(38(11)81)79(13)62(93)37(10)72-46(84)28-70-56(87)43(30-98-14)74-60(50)91/h17-23,26,31-32,34-38,40,43-45,48-54,81-83,97H,16,24-25,27-30,68H2,1-15H3,(H2,69,86)(H,70,87)(H,71,96)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)/b23-18-,33-26+,42-17-/t32?,34-,35+,36-,37-,38+,40-,43+,44-,45?,48-,49-,50+,51+,52-,53+,54+,66?/m0/s1
InChI Key CHRQWEAARHYJPF-NAQDZKCESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C66H102ClN13O20
Molecular Weight 1433.00 g/mol
Exact Mass 1431.7052604 g/mol
Topological Polar Surface Area (TPSA) 497.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -2.94
H-Bond Acceptor 21
H-Bond Donor 15
Rotatable Bonds 26

Synonyms

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CHEBI:68405
CHEMBL1689428
Q27136904

2D Structure

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2D Structure of Mirabamide G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7444 74.44%
Caco-2 - 0.8620 86.20%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Lysosomes 0.5642 56.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7967 79.67%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9769 97.69%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8787 87.87%
CYP3A4 substrate + 0.7601 76.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8506 85.06%
CYP3A4 inhibition - 0.8271 82.71%
CYP2C9 inhibition - 0.7764 77.64%
CYP2C19 inhibition - 0.7834 78.34%
CYP2D6 inhibition - 0.8245 82.45%
CYP1A2 inhibition - 0.8312 83.12%
CYP2C8 inhibition + 0.8633 86.33%
CYP inhibitory promiscuity - 0.9505 95.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.4782 47.82%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7501 75.01%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7167 71.67%
Micronuclear + 0.9000 90.00%
Hepatotoxicity + 0.5287 52.87%
skin sensitisation - 0.8428 84.28%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6010 60.10%
Acute Oral Toxicity (c) III 0.6145 61.45%
Estrogen receptor binding + 0.5310 53.10%
Androgen receptor binding + 0.7591 75.91%
Thyroid receptor binding + 0.7643 76.43%
Glucocorticoid receptor binding + 0.8151 81.51%
Aromatase binding + 0.7787 77.87%
PPAR gamma + 0.8022 80.22%
Honey bee toxicity - 0.6156 61.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9200 92.00%

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%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.38% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 98.16% 83.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.98% 85.14%
CHEMBL236 P41143 Delta opioid receptor 97.65% 99.35%
CHEMBL255 P29275 Adenosine A2b receptor 96.78% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.47% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.18% 97.25%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.99% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.74% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.26% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 93.69% 95.93%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.31% 91.03%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 93.20% 97.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 93.01% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.66% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.70% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.82% 95.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 89.78% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.05% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.00% 96.90%
CHEMBL3837 P07711 Cathepsin L 88.74% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.73% 98.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.56% 82.38%
CHEMBL2996 Q05655 Protein kinase C delta 87.87% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.80% 99.23%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.36% 92.29%
CHEMBL3384 Q16512 Protein kinase N1 86.24% 80.71%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 86.19% 94.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.13% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.07% 96.25%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 85.43% 81.58%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.29% 89.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.96% 94.33%
CHEMBL4208 P20618 Proteasome component C5 82.96% 90.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.53% 92.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.45% 85.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.16% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.67% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 81.57% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.91% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.57% 91.07%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.54% 96.11%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.30% 98.57%

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 51041988
LOTUS LTS0163259
wikiData Q27136904