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Muraymycin C1

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 fe00acce-8b62-41dc-a1ab-e4858a434b1e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(1S)-2-[[(2S,3S)-1-[3-[[(1S,2S)-2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-3-hydroxy-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/C38H63N11O17/c1-14(2)19(33(57)58)47-37(61)48-20(16-7-11-43-36(40)44-16)31(56)46-21(23(51)15(3)4)30(55)42-10-6-9-41-22(34(59)60)27(66-35-29(63-5)24(52)17(13-39)64-35)28-25(53)26(54)32(65-28)49-12-8-18(50)45-38(49)62/h8,12,14-17,19-29,32,35,41,51-54H,6-7,9-11,13,39H2,1-5H3,(H,42,55)(H,46,56)(H,57,58)(H,59,60)(H3,40,43,44)(H,45,50,62)(H2,47,48,61)/t16-,17+,19-,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1
InChI Key GOFOFDWFFIGTML-IZAYEQDHSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C38H63N11O17
Molecular Weight 946.00 g/mol
Exact Mass 945.44033958 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -10.10
Atomic LogP (AlogP) -6.90
H-Bond Acceptor 21
H-Bond Donor 15
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Muraymycin C1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6329 63.29%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Nucleus 0.4493 44.93%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8487 84.87%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7561 75.61%
BSEP inhibitior + 0.8043 80.43%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.8481 84.81%
CYP3A4 substrate + 0.7315 73.15%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.8551 85.51%
CYP3A4 inhibition - 0.5340 53.40%
CYP2C9 inhibition - 0.8578 85.78%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.8625 86.25%
CYP1A2 inhibition - 0.7966 79.66%
CYP2C8 inhibition + 0.7277 72.77%
CYP inhibitory promiscuity - 0.9150 91.50%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3892 38.92%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5524 55.24%
skin sensitisation - 0.8407 84.07%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8663 86.63%
Acute Oral Toxicity (c) III 0.6029 60.29%
Estrogen receptor binding + 0.7857 78.57%
Androgen receptor binding + 0.7270 72.70%
Thyroid receptor binding + 0.6240 62.40%
Glucocorticoid receptor binding + 0.6601 66.01%
Aromatase binding + 0.6448 64.48%
PPAR gamma + 0.7817 78.17%
Honey bee toxicity - 0.7186 71.86%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.7981 79.81%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.74% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 99.38% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.72% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.23% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.12% 90.71%
CHEMBL5028 O14672 ADAM10 91.09% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.92% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.16% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.62% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.52% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 87.11% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.95% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.73% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.34% 95.89%
CHEMBL4208 P20618 Proteasome component C5 86.15% 90.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.62% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.07% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.93% 88.42%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.21% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 83.41% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.78% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.99% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 81.61% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.06% 89.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.74% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.33% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.08% 91.03%

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 139584866
LOTUS LTS0152175
wikiData Q77377164