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Amythiamicin 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 b27d3824-0841-426a-ba63-1b8aff71f1db
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 1-[2-[2-[21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25,35-di(propan-2-yl)-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-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H51N15O8S6/c1-20(2)35-48-61-31(19-78-48)46-57-27(15-75-46)38-23(9-10-24(54-38)45-60-30(18-76-45)43-56-26(14-73-43)50(72)65-11-7-8-32(65)39(51)68)44-58-29(17-74-44)41(70)55-25(12-33(66)52-6)47-64-37(22(5)79-47)42(71)63-36(21(3)4)49-59-28(16-77-49)40(69)53-13-34(67)62-35/h9-10,15-21,25-26,32,35-36H,7-8,11-14H2,1-6H3,(H2,51,68)(H,52,66)(H,53,69)(H,55,70)(H,62,67)(H,63,71)
InChI Key BAGBLRBLZUISAJ-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C50H51N15O8S6
Molecular Weight 1182.40 g/mol
Exact Mass 1181.23693069 g/mol
Topological Polar Surface Area (TPSA) 490.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 22
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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152741-89-4
NSC677423
Amythiamycin A
CHEMBL1971330
NSC-677423
9H,16H-8,5:15,12:22,19:32,29:36,33-Pentanitrilo-5H,29H,33H-pyrido(3,2-al) (1,11,18,25,31,4,7,14,21)pentathiatetraazacyclotetratriacontine-11-acetamide, 10,11,17,18,23,24,25,26,27,28-decahydro-2-(4-(4-((2-(aminocarbonyl)-1-pyrrolidinyl)carbonyl)-4,5-dihydro-2-oxalyl)-2-thiazolyl)-18,28-(bis(1-methylethyl)-N,14-dimethyl-
NCI60_027665
1-[2-[2-[diisopropyl-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazol-4-yl]-4,5-dihydrooxazole-4-carbonyl]pyrrolidine-2-carboxamide

2D Structure

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2D Structure of Amythiamicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6914 69.14%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4018 40.18%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8223 82.23%
OCT2 inhibitior - 0.7132 71.32%
BSEP inhibitior + 0.9852 98.52%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8492 84.92%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.5820 58.20%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.9033 90.33%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition - 0.7945 79.45%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.7150 71.50%
CYP2C8 inhibition + 0.8189 81.89%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6373 63.73%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6952 69.52%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5094 50.94%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8390 83.90%
Acute Oral Toxicity (c) III 0.5827 58.27%
Estrogen receptor binding + 0.6809 68.09%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding + 0.7014 70.14%
Glucocorticoid receptor binding + 0.6761 67.61%
Aromatase binding + 0.7291 72.91%
PPAR gamma + 0.7711 77.11%
Honey bee toxicity - 0.6925 69.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7825 78.25%

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 98.32% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 97.95% 96.76%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.95% 93.10%
CHEMBL3384 Q16512 Protein kinase N1 96.80% 80.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.98% 95.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.74% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.35% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.18% 98.59%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 92.37% 96.28%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.09% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.79% 90.71%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 90.68% 82.86%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.63% 99.23%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 90.44% 97.47%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.52% 96.21%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.22% 89.62%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.93% 95.34%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.92% 88.84%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.45% 83.10%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.45% 98.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.95% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.61% 97.53%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.50% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.05% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.95% 90.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.41% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.35% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.15% 94.45%
CHEMBL4208 P20618 Proteasome component C5 86.11% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.96% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.84% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.37% 89.34%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.26% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.23% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.00% 88.56%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.83% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.76% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.23% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.20% 96.38%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.00% 96.39%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.87% 93.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.67% 97.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.18% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 82.15% 100.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.03% 99.29%
CHEMBL5028 O14672 ADAM10 81.67% 97.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.47% 85.11%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.35% 80.96%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.56% 96.69%

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 198789
LOTUS LTS0178045
wikiData Q77568870