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Muraymycin D3

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 1780f91a-b557-443a-8506-24b6591e6341
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H61N11O15/c1-15(2)12-18(43-31(54)24(17-6-10-42-35(39)44-17)47-36(59)46-23(16(3)4)33(55)56)30(53)41-9-5-8-40-25(34(57)58)28(62-22-13-19(49)20(14-38)61-22)29-26(51)27(52)32(63-29)48-11-7-21(50)45-37(48)60/h7,11,15-20,22-29,32,40,49,51-52H,5-6,8-10,12-14,38H2,1-4H3,(H,41,53)(H,43,54)(H,55,56)(H,57,58)(H3,39,42,44)(H,45,50,60)(H2,46,47,59)/t17-,18-,19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,32+/m0/s1
InChI Key IVLFLKUPTOOXBS-HEGRHRSOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H61N11O15
Molecular Weight 899.90 g/mol
Exact Mass 899.43486028 g/mol
Topological Polar Surface Area (TPSA) 400.00 Ų
XlogP -8.60
Atomic LogP (AlogP) -5.49
H-Bond Acceptor 19
H-Bond Donor 14
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Muraymycin D3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6499 64.99%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Nucleus 0.3449 34.49%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8467 84.67%
OATP1B3 inhibitior + 0.9330 93.30%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7061 70.61%
BSEP inhibitior + 0.7604 76.04%
P-glycoprotein inhibitior + 0.7391 73.91%
P-glycoprotein substrate + 0.8618 86.18%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.5777 57.77%
CYP2C9 inhibition - 0.8611 86.11%
CYP2C19 inhibition - 0.8511 85.11%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition - 0.8476 84.76%
CYP2C8 inhibition + 0.7347 73.47%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5711 57.11%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4078 40.78%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6034 60.34%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8199 81.99%
Acute Oral Toxicity (c) III 0.5842 58.42%
Estrogen receptor binding + 0.7964 79.64%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding + 0.5674 56.74%
Glucocorticoid receptor binding + 0.5801 58.01%
Aromatase binding + 0.6572 65.72%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.7094 70.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7376 73.76%

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.75% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 98.89% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.36% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 95.24% 95.93%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.58% 95.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.06% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.00% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.96% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.49% 98.33%
CHEMBL5028 O14672 ADAM10 93.02% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.74% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.84% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.78% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.96% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.88% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.58% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.44% 88.42%
CHEMBL221 P23219 Cyclooxygenase-1 88.23% 90.17%
CHEMBL1914 P06276 Butyrylcholinesterase 86.93% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.83% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.27% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.23% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.08% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.70% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.61% 93.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.56% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 84.23% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.17% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.95% 95.89%
CHEMBL4072 P07858 Cathepsin B 83.06% 93.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.92% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.68% 97.14%
CHEMBL3891 P07384 Calpain 1 82.56% 93.04%
CHEMBL3776 Q14790 Caspase-8 82.32% 97.06%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.95% 83.10%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.94% 94.66%
CHEMBL237 P41145 Kappa opioid receptor 80.98% 98.10%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 80.77% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.63% 97.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.62% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.48% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586092
LOTUS LTS0064309
wikiData Q77498682