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Muraminomicin B

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 0de3629c-1b73-4f7a-8626-15bdd1614995
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
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-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytridecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H85N5O23/c1-8-10-11-12-13-14-15-16-17-30(75-40(66)22-29(3)23-41(67)81-53-50(74-7)49(47(73-6)33(9-2)78-53)80-39(65)19-18-38(63)64)24-42(68)76-35-28-57(4)45(51(69)58(5)44(35)52(70)71)48(82-43-26-31(60)34(27-55)77-43)46-32(61)25-37(79-46)59-21-20-36(62)56-54(59)72/h20-21,29-35,37,43-50,53,60-61H,8-19,22-28,55H2,1-7H3,(H,63,64)(H,70,71)(H,56,62,72)/t29?,30?,31-,32-,33?,34+,35?,37+,43-,44?,45?,46-,47?,48?,49?,50?,53?/m0/s1
InChI Key RAMUMLAKGUHXBF-OWBPSHCYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H85N5O23
Molecular Weight 1172.30 g/mol
Exact Mass 1171.56353398 g/mol
Topological Polar Surface Area (TPSA) 375.00 Ų
XlogP -2.20
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 24
H-Bond Donor 6
Rotatable Bonds 32

Synonyms

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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-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxytridecanoyloxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
2-((((2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl)oxy)((2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl)methyl)-6-((3-((5-((4-((3-carboxypropanoyl)oxy)-6-ethyl-3,5-dimethoxyoxan-2-yl)oxy)-3-methyl-5-oxopentanoyl)oxy)tridecanoyl)oxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate
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-(5-(4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl)oxy-3-methyl-5-oxopentanoyl)oxytridecanoyloxy)-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
2-({[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy}[(2S,3S,5R)-3-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methyl)-6-[(3-{[5-({4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl}oxy)-3-methyl-5-oxopentanoyl]oxy}tridecanoyl)oxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate
RefChem:160075
SCHEMBL29711227
CHEBI:222628

2D Structure

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2D Structure of Muraminomicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8510 85.10%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4029 40.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8107 81.07%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.8323 83.23%
CYP3A4 substrate + 0.7497 74.97%
CYP2C9 substrate - 0.7994 79.94%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition + 0.5660 56.60%
CYP2C9 inhibition - 0.7559 75.59%
CYP2C19 inhibition - 0.8577 85.77%
CYP2D6 inhibition - 0.8161 81.61%
CYP1A2 inhibition - 0.9097 90.97%
CYP2C8 inhibition + 0.7826 78.26%
CYP inhibitory promiscuity - 0.7617 76.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6130 61.30%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.7899 78.99%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8809 88.09%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8372 83.72%
Acute Oral Toxicity (c) III 0.5962 59.62%
Estrogen receptor binding + 0.7607 76.07%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.7580 75.80%
Aromatase binding + 0.6515 65.15%
PPAR gamma + 0.8023 80.23%
Honey bee toxicity - 0.6652 66.52%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5365 53.65%
Fish aquatic toxicity + 0.7074 70.74%

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 99.81% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.73% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.67% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.66% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 95.48% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.35% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.29% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.13% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.50% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.40% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.53% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.53% 85.14%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 90.05% 91.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.26% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.73% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.62% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 88.30% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.08% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.45% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.95% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.71% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.59% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.95% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.84% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.48% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.76% 95.17%
CHEMBL3820 P35557 Hexokinase type IV 81.10% 91.96%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.97% 97.29%
CHEMBL1907 P15144 Aminopeptidase N 80.12% 93.31%

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 145720726
LOTUS LTS0082427
wikiData Q105232706