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Thiomuracin I

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 91ae1bca-582b-4edf-964e-c116fe327bc0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[2-[(6S,7S,9S,12S,19S,26S)-26-(2-amino-2-oxoethyl)-9-hydroxy-19-[(R)-hydroxy(phenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-7,23-dimethyl-11,14,21,28-tetraoxo-4,17,24,31,41-pentathia-10,13,20,27,37,42,43,44,45,46-decazaoctacyclo[37.2.1.12,5.115,18.122,25.129,32.06,10.033,38]hexatetraconta-1(42),2,5(46),15,18(45),22,25(44),29,32(43),33(38),34,36,39-tridecaen-36-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical) CC1CC(N2C1C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)NC(C8=NC(=C(S8)C)C(=O)NC(C9=NC(=CS9)C(=O)NC(C2=O)CC1=CC=C(C=C1)O)C(C1=CC=CC=C1)O)CC(=O)N)O
SMILES (Isomeric) C[C@H]1C[C@@H](N2[C@@H]1C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C8=NC(=C(S8)C)C(=O)N[C@H](C9=NC(=CS9)C(=O)N[C@H](C2=O)CC1=CC=C(C=C1)O)[C@@H](C1=CC=CC=C1)O)CC(=O)N)O
InChI InChI=1S/C59H50N14O12S6/c1-24-16-41(76)73-45(24)57-70-39(23-90-57)54-66-35(19-87-54)43-31(14-15-32(63-43)53-68-36(21-88-53)48(79)61-25(2)47(78)62-26(3)59(84)85)52-67-37(20-86-52)49(80)64-33(18-40(60)75)55-72-42(27(4)91-55)51(82)71-44(46(77)29-8-6-5-7-9-29)56-69-38(22-89-56)50(81)65-34(58(73)83)17-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,41,44-46,74,76-77H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,78)(H,64,80)(H,65,81)(H,71,82)(H,84,85)/t24-,33-,34-,41-,44-,45-,46+/m0/s1
InChI Key GHYHGSDPVCUKPA-DJDYGEKWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C59H50N14O12S6
Molecular Weight 1339.50 g/mol
Exact Mass 1338.20569013 g/mol
Topological Polar Surface Area (TPSA) 567.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Thiomuracin I

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7942 79.42%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5385 53.85%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.8046 80.46%
OCT2 inhibitior - 0.9361 93.61%
BSEP inhibitior + 0.9428 94.28%
P-glycoprotein inhibitior + 0.7426 74.26%
P-glycoprotein substrate + 0.8601 86.01%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.6099 60.99%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.9411 94.11%
CYP2C9 inhibition - 0.7365 73.65%
CYP2C19 inhibition - 0.6991 69.91%
CYP2D6 inhibition - 0.8808 88.08%
CYP1A2 inhibition - 0.7967 79.67%
CYP2C8 inhibition + 0.8514 85.14%
CYP inhibitory promiscuity - 0.8666 86.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5214 52.14%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7816 78.16%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6959 69.59%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8760 87.60%
Acute Oral Toxicity (c) III 0.5866 58.66%
Estrogen receptor binding + 0.6011 60.11%
Androgen receptor binding + 0.7809 78.09%
Thyroid receptor binding + 0.7576 75.76%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.7481 74.81%
PPAR gamma + 0.7840 78.40%
Honey bee toxicity - 0.6435 64.35%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9552 95.52%

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 99.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.38% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.16% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.09% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.53% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.88% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.23% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 93.10% 97.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.66% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.54% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.95% 86.33%
CHEMBL4447 Q9Y337 Kallikrein 5 89.39% 87.50%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.51% 97.31%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.62% 96.95%
CHEMBL4208 P20618 Proteasome component C5 87.54% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.42% 97.53%
CHEMBL268 P43235 Cathepsin K 86.49% 96.85%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.47% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.16% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.16% 85.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.88% 98.05%
CHEMBL3384 Q16512 Protein kinase N1 83.40% 80.71%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 83.31% 97.03%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.25% 93.81%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.20% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.11% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 80.74% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.38% 97.09%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.32% 82.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.26% 93.56%

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 42637268
LOTUS LTS0247282
wikiData Q77484434