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Thiomuracin A

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 d021775a-0f68-47b6-81b9-57cfe24586d1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)methyl]-21-methyl-35-[(1R)-1-(oxiran-2-yl)ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H50N14O12S6/c1-24(40-18-85-40)42-57-70-39(23-90-57)55-66-35(19-87-55)44-31(14-15-32(63-44)54-68-36(21-88-54)49(79)61-25(2)47(77)62-26(3)59(83)84)53-67-37(20-86-53)51(81)65-34(17-41(60)75)56-73-43(27(4)91-56)52(82)72-45(46(76)29-8-6-5-7-9-29)58-69-38(22-89-58)50(80)64-33(48(78)71-42)16-28-10-12-30(74)13-11-28/h5-15,19-24,33-34,40,42,45-46,74,76H,2-3,16-18H2,1,4H3,(H2,60,75)(H,61,79)(H,62,77)(H,64,80)(H,65,81)(H,71,78)(H,72,82)(H,83,84)/t24-,33-,34-,40?,42-,45-,46+/m0/s1
InChI Key ZNNAUCGMAFZTIY-JVLMLHMMSA-N
Popularity 11 references 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) 568.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 24
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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RefChem:189569
SCHEMBL6734000
CHEBI:197945

2D Structure

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2D Structure of Thiomuracin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7608 76.08%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5663 56.63%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.8446 84.46%
OCT2 inhibitior - 0.9111 91.11%
BSEP inhibitior + 0.9604 96.04%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8638 86.38%
CYP3A4 substrate + 0.7443 74.43%
CYP2C9 substrate + 0.5921 59.21%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.7391 73.91%
CYP2C9 inhibition - 0.6749 67.49%
CYP2C19 inhibition - 0.6034 60.34%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition - 0.6816 68.16%
CYP2C8 inhibition + 0.8483 84.83%
CYP inhibitory promiscuity - 0.6430 64.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8707 87.07%
Carcinogenicity (trinary) Non-required 0.5528 55.28%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6855 68.55%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8286 82.86%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6155 61.55%
Acute Oral Toxicity (c) III 0.5893 58.93%
Estrogen receptor binding + 0.6223 62.23%
Androgen receptor binding + 0.7865 78.65%
Thyroid receptor binding + 0.7542 75.42%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7448 74.48%
PPAR gamma + 0.7776 77.76%
Honey bee toxicity - 0.6564 65.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9574 95.74%

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 98.99% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.39% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.96% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.80% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.27% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.03% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.23% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.76% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.40% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 93.17% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.83% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.70% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL268 P43235 Cathepsin K 87.17% 96.85%
CHEMBL3384 Q16512 Protein kinase N1 86.81% 80.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.45% 95.34%
CHEMBL4447 Q9Y337 Kallikrein 5 86.32% 87.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.63% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 84.45% 83.82%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.88% 83.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.75% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.22% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.18% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.75% 97.64%
CHEMBL4208 P20618 Proteasome component C5 81.71% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.59% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.19% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.03% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.71% 96.47%

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 24853165
LOTUS LTS0003204
wikiData Q75057188