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Muraminomicin D

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 64877dbc-b242-4f9d-8169-11812815f82a
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-[(7Z,10Z)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxyhexadeca-7,10-dienoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid
SMILES (Canonical) CCCCCC=CCC=CCCCC(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)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC
SMILES (Isomeric) CCCCC/C=C\C/C=C\CCCC(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)OC5C(C(C(C(O5)CC)OC)OC(=O)CCC(=O)O)OC
InChI InChI=1S/C57H87N5O23/c1-8-10-11-12-13-14-15-16-17-18-19-20-33(78-43(69)25-32(3)26-44(70)84-56-53(77-7)52(50(76-6)36(9-2)81-56)83-42(68)22-21-41(66)67)27-45(71)79-38-31-60(4)48(54(72)61(5)47(38)55(73)74)51(85-46-29-34(63)37(30-58)80-46)49-35(64)28-40(82-49)62-24-23-39(65)59-57(62)75/h13-14,16-17,23-24,32-38,40,46-53,56,63-64H,8-12,15,18-22,25-31,58H2,1-7H3,(H,66,67)(H,73,74)(H,59,65,75)/b14-13-,17-16-/t32?,33?,34-,35-,36?,37+,38?,40+,46-,47?,48?,49-,50?,51?,52?,53?,56?/m0/s1
InChI Key QVFKCPBTBHHCFD-USDDEUBQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C57H87N5O23
Molecular Weight 1210.30 g/mol
Exact Mass 1209.57918404 g/mol
Topological Polar Surface Area (TPSA) 375.00 Ų
XlogP -2.20
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 24
H-Bond Donor 6
Rotatable Bonds 33

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-[(7Z,10Z)-3-[5-[4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl]oxy-3-methyl-5-oxopentanoyl]oxyhexadeca-7,10-dienoyl]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-(((7Z,10Z)-3-((5-((4-((3-carboxypropanoyl)oxy)-6-ethyl-3,5-dimethoxyoxan-2-yl)oxy)-3-methyl-5-oxopentanoyl)oxy)hexadeca-7,10-dienoyl)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-((7Z,10Z)-3-(5-(4-(3-carboxypropanoyloxy)-6-ethyl-3,5-dimethoxyoxan-2-yl)oxy-3-methyl-5-oxopentanoyl)oxyhexadeca-7,10-dienoyl)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-{[(7Z,10Z)-3-{[5-({4-[(3-carboxypropanoyl)oxy]-6-ethyl-3,5-dimethoxyoxan-2-yl}oxy)-3-methyl-5-oxopentanoyl]oxy}hexadeca-7,10-dienoyl]oxy}-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylate
RefChem:160077
SCHEMBL29711140
CHEBI:222642

2D Structure

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2D Structure of Muraminomicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8981 89.81%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.3804 38.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7855 78.55%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.8345 83.45%
CYP3A4 substrate + 0.7527 75.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition + 0.6296 62.96%
CYP2C9 inhibition - 0.7615 76.15%
CYP2C19 inhibition - 0.8626 86.26%
CYP2D6 inhibition - 0.8263 82.63%
CYP1A2 inhibition - 0.8823 88.23%
CYP2C8 inhibition + 0.8078 80.78%
CYP inhibitory promiscuity - 0.7668 76.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5969 59.69%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7819 78.19%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.5678 56.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7145 71.45%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8753 87.53%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8923 89.23%
Acute Oral Toxicity (c) III 0.6047 60.47%
Estrogen receptor binding + 0.7567 75.67%
Androgen receptor binding + 0.7558 75.58%
Thyroid receptor binding + 0.6690 66.90%
Glucocorticoid receptor binding + 0.7827 78.27%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.8064 80.64%
Honey bee toxicity - 0.6562 65.62%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5235 52.35%
Fish aquatic toxicity + 0.8323 83.23%

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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.66% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.65% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.78% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.81% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.84% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 94.66% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.37% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.99% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.28% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.94% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.98% 93.56%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 89.83% 91.83%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.39% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.03% 95.00%
CHEMBL4040 P28482 MAP kinase ERK2 87.22% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.96% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.65% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.61% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.57% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.45% 94.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.15% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.09% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.05% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.34% 94.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.31% 83.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.11% 90.71%
CHEMBL3820 P35557 Hexokinase type IV 80.67% 91.96%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.36% 94.66%

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 145720728
LOTUS LTS0242821
wikiData Q105228635