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Thiazomycin

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 4542b251-29fb-42da-8f61-fb366ee6db60
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name 2-[(1S,18S,21E,28S,29S,30S)-30-[[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-6-yl]oxy]-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-amino-3-oxoprop-1-en-2-yl)-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H58N14O18S5/c1-22(48(62)78)63-49(79)31-18-97-57(68-31)42-36(77)11-27-41(70-42)30-16-95-55(65-30)29-15-90-59(84)44-28-14-88-45(46(60(85)89-13-26-9-8-10-35(38(26)28)75(44)86)93-37-12-61(5)47(25(4)92-37)74(6)21-91-61)43(58-69-32(19-98-58)50(80)64-29)73-52(82)34-20-96-56(67-34)40(24(3)87-7)72-53(83)39(23(2)76)71-51(81)33-17-94-54(27)66-33/h8-11,16-20,23,25,29,37,39,43,45-47,76-77,86H,1,12-15,21H2,2-7H3,(H2,62,78)(H,63,79)(H,64,80)(H,71,81)(H,72,83)(H,73,82)/b40-24+/t23-,25+,29+,37+,39+,43+,45+,46+,47-,61+/m1/s1
InChI Key GYOHFSLEKIIJMU-UMNFMQIXSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C61H58N14O18S5
Molecular Weight 1435.50 g/mol
Exact Mass 1434.26570692 g/mol
Topological Polar Surface Area (TPSA) 575.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 31
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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CHEBI:66219
CHEMBL506017
SCHEMBL14192134
Q27134757
2-[(E)-[(3aR,4S,6S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d]oxazol-6-yl]oxy-dihydroxy-[(1R)-1-hydroxyethyl]-(1-methoxyethylidene)-hexaoxo-[?]yl]-N-(1-carbamoylvinyl)thiazole-4-carboxamide

2D Structure

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2D Structure of Thiazomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6324 63.24%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4497 44.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8110 81.10%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8660 86.60%
CYP3A4 substrate + 0.7628 76.28%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition + 0.5771 57.71%
CYP2C9 inhibition - 0.6748 67.48%
CYP2C19 inhibition - 0.6314 63.14%
CYP2D6 inhibition - 0.8438 84.38%
CYP1A2 inhibition - 0.7194 71.94%
CYP2C8 inhibition + 0.8631 86.31%
CYP inhibitory promiscuity - 0.6833 68.33%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5113 51.13%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.8960 89.60%
Skin irritation - 0.7472 74.72%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6624 66.24%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding - 0.4768 47.68%
Androgen receptor binding + 0.7794 77.94%
Thyroid receptor binding + 0.7782 77.82%
Glucocorticoid receptor binding + 0.8168 81.68%
Aromatase binding + 0.7869 78.69%
PPAR gamma + 0.8004 80.04%
Honey bee toxicity - 0.5956 59.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9879 98.79%

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 99.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.36% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.05% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 98.72% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.36% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.09% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.84% 99.23%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 97.73% 80.96%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 97.69% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.32% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.94% 85.14%
CHEMBL2243 O00519 Anandamide amidohydrolase 96.88% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.52% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.80% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.63% 95.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.21% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.06% 99.15%
CHEMBL3384 Q16512 Protein kinase N1 92.86% 80.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.31% 91.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.19% 85.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.11% 96.77%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.39% 93.10%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.85% 96.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.84% 91.24%
CHEMBL4302 P08183 P-glycoprotein 1 89.69% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.76% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.16% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 86.78% 91.19%
CHEMBL4531 P17931 Galectin-3 86.66% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.07% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.86% 94.75%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.99% 95.71%
CHEMBL4208 P20618 Proteasome component C5 84.64% 90.00%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 84.06% 80.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.73% 90.95%
CHEMBL3401 O75469 Pregnane X receptor 83.49% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.36% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.33% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.98% 97.31%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.90% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.67% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.30% 90.71%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.07% 83.00%
CHEMBL2535 P11166 Glucose transporter 81.99% 98.75%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.15% 95.58%
CHEMBL3891 P07384 Calpain 1 80.24% 93.04%
CHEMBL3474 P14555 Phospholipase A2 group IIA 80.19% 94.05%

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 16156566
LOTUS LTS0232409
wikiData Q27134757