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Muraminomicin 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 7eeb7797-170b-4566-8a44-3d8ec83bf0d3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-6-[3-(4-carboxy-3-methylbutanoyl)oxytetradecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical) CCCCCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C(C2C(CC(O2)N3C=CC(=O)NC3=O)O)OC4CC(C(O4)CN)O)C)OC(=O)CC(C)CC(=O)O
SMILES (Isomeric) CCCCCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H](C[C@@H](O2)N3C=CC(=O)NC3=O)O)O[C@H]4C[C@@H]([C@H](O4)CN)O)C)OC(=O)CC(C)CC(=O)O
InChI InChI=1S/C42H67N5O16/c1-5-6-7-8-9-10-11-12-13-14-25(59-33(53)18-24(2)17-32(51)52)19-34(54)60-29-23-45(3)37(40(55)46(4)36(29)41(56)57)39(63-35-21-26(48)28(22-43)61-35)38-27(49)20-31(62-38)47-16-15-30(50)44-42(47)58/h15-16,24-29,31,35-39,48-49H,5-14,17-23,43H2,1-4H3,(H,51,52)(H,56,57)(H,44,50,58)/t24?,25?,26-,27-,28+,29?,31+,35-,36?,37?,38-,39?/m0/s1
InChI Key FCSOGCDVKHVDDF-DHTOFOGASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H67N5O16
Molecular Weight 898.00 g/mol
Exact Mass 897.45828107 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP -2.00
Atomic LogP (AlogP) 0.87
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Muraminomicin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8241 82.41%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4192 41.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8354 83.54%
OATP1B3 inhibitior + 0.9285 92.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9161 91.61%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.7954 79.54%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.6806 68.06%
CYP2C9 inhibition - 0.8180 81.80%
CYP2C19 inhibition - 0.8692 86.92%
CYP2D6 inhibition - 0.8413 84.13%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition + 0.6866 68.66%
CYP inhibitory promiscuity - 0.8515 85.15%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6199 61.99%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9047 90.47%
Skin irritation - 0.7880 78.80%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6668 66.68%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6195 61.95%
Acute Oral Toxicity (c) III 0.5928 59.28%
Estrogen receptor binding + 0.8622 86.22%
Androgen receptor binding + 0.7462 74.62%
Thyroid receptor binding + 0.5454 54.54%
Glucocorticoid receptor binding + 0.6703 67.03%
Aromatase binding + 0.6195 61.95%
PPAR gamma + 0.7451 74.51%
Honey bee toxicity - 0.7472 74.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6110 61.10%
Fish aquatic toxicity - 0.4163 41.63%

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 99.57% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.45% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.32% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 96.65% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 93.40% 83.82%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.21% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.74% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.28% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.10% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.25% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 88.92% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.21% 94.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.87% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.78% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.57% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.83% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.59% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.69% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.55% 97.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.15% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.06% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.79% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.77% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 81.86% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.25% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 80.87% 91.19%

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 145720732
LOTUS LTS0102439
wikiData Q104993320