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Muraminomicin E1

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 9059c995-eed9-47e9-9d96-a5f8d10bca5e
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]oxy-12-methyltridecanoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H87N5O23/c1-9-34-48(74-7)50(81-40(66)19-18-39(64)65)51(75-8)54(79-34)82-42(68)23-30(4)22-41(67)76-31(17-15-13-11-10-12-14-16-29(2)3)24-43(69)77-36-28-58(5)46(52(70)59(6)45(36)53(71)72)49(83-44-26-32(61)35(27-56)78-44)47-33(62)25-38(80-47)60-21-20-37(63)57-55(60)73/h20-21,29-36,38,44-51,54,61-62H,9-19,22-28,56H2,1-8H3,(H,64,65)(H,71,72)(H,57,63,73)/t30?,31?,32-,33-,34?,35+,36?,38+,44-,45?,46?,47-,48?,49?,50?,51?,54?/m0/s1
InChI Key AOVUYWDHRJJSCT-IPSUJDRFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H87N5O23
Molecular Weight 1186.30 g/mol
Exact Mass 1185.57918404 g/mol
Topological Polar Surface Area (TPSA) 375.00 Ų
XlogP -2.00
Atomic LogP (AlogP) 1.12
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]oxy-12-methyltridecanoyl]oxy-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)-12-methyltridecanoyl)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)oxy-12-methyltridecanoyl)oxy-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}-12-methyltridecanoyl)oxy]-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate
RefChem:160078
SCHEMBL29711196
CHEBI:222648

2D Structure

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2D Structure of Muraminomicin E1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8872 88.72%
Caco-2 - 0.8592 85.92%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.5006 50.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.7445 74.45%
P-glycoprotein substrate + 0.8337 83.37%
CYP3A4 substrate + 0.7507 75.07%
CYP2C9 substrate - 0.7994 79.94%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition + 0.6438 64.38%
CYP2C9 inhibition - 0.7547 75.47%
CYP2C19 inhibition - 0.8134 81.34%
CYP2D6 inhibition - 0.8253 82.53%
CYP1A2 inhibition - 0.9051 90.51%
CYP2C8 inhibition + 0.7802 78.02%
CYP inhibitory promiscuity - 0.7719 77.19%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6098 60.98%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6478 64.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7168 71.68%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8765 87.65%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9094 90.94%
Acute Oral Toxicity (c) III 0.6073 60.73%
Estrogen receptor binding + 0.7505 75.05%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding + 0.6458 64.58%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7789 77.89%

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 99.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.67% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 99.55% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.47% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.50% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.69% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.69% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 93.19% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.40% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.83% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.61% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.76% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.31% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.98% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.70% 95.89%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 87.88% 91.83%
CHEMBL340 P08684 Cytochrome P450 3A4 87.28% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.85% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.77% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.05% 90.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.24% 86.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.06% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.90% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.55% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.56% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.11% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.86% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.65% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.31% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.23% 97.21%
CHEMBL3820 P35557 Hexokinase type IV 81.22% 91.96%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.67% 82.69%
CHEMBL2514 O95665 Neurotensin receptor 2 80.65% 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 145720729
LOTUS LTS0005911
wikiData Q104915990