Amythiamicin B
| Internal ID | dba1e883-acbc-4064-90d0-805ac3477471 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-[1-(2-carbamoylpyrrolidin-1-yl)-3-hydroxy-1-oxopropan-2-yl]-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-thiazole-4-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H53N15O9S6/c1-20(2)35-48-61-31(19-79-48)46-57-27(15-76-46)38-23(9-10-24(54-38)45-59-30(18-77-45)42(72)56-26(14-66)50(74)65-11-7-8-32(65)39(51)69)44-58-29(17-75-44)41(71)55-25(12-33(67)52-6)47-64-37(22(5)80-47)43(73)63-36(21(3)4)49-60-28(16-78-49)40(70)53-13-34(68)62-35/h9-10,15-21,25-26,32,35-36,66H,7-8,11-14H2,1-6H3,(H2,51,69)(H,52,67)(H,53,70)(H,55,71)(H,56,72)(H,62,68)(H,63,73) |
| InChI Key | ZVLJONLPGJUTCW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C50H53N15O9S6 |
| Molecular Weight | 1200.50 g/mol |
| Exact Mass | 1199.24749537 g/mol |
| Topological Polar Surface Area (TPSA) | 518.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| 156620-48-3 |
| L-Prolinamide, N-((2-(10,11,17,18,23,24,25,26,27,28-decahydro-14-methyl-11-(2-(methylamino)-2-oxoethyl)-18,28-bis(1-methylethyl)-9,16,23,26-tetraoxo-9H,16H-8,5:15,12:22,19:32,29:36,33-pentanitrilo-5H,29H,33H-pyrido(3,2-a1)(1,11,18,25,31,4,7,14,21)pentathiatetraazacyclotetratriacontin-2-yl)-4-thiazolyl)carbonyl)-L-seryl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6886 | 68.86% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5109 | 51.09% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.7869 | 78.69% |
| OCT2 inhibitior | - | 0.8561 | 85.61% |
| BSEP inhibitior | + | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.8601 | 86.01% |
| CYP3A4 substrate | + | 0.7393 | 73.93% |
| CYP2C9 substrate | - | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.9652 | 96.52% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.8342 | 83.42% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.7846 | 78.46% |
| CYP2C8 inhibition | + | 0.7759 | 77.59% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7070 | 70.70% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5916 | 59.16% |
| skin sensitisation | - | 0.8560 | 85.60% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8251 | 82.51% |
| Acute Oral Toxicity (c) | III | 0.5769 | 57.69% |
| Estrogen receptor binding | + | 0.6791 | 67.91% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | + | 0.7065 | 70.65% |
| Glucocorticoid receptor binding | + | 0.6790 | 67.90% |
| Aromatase binding | + | 0.7402 | 74.02% |
| PPAR gamma | + | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.6872 | 68.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6855 | 68.55% |
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 | 98.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.33% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.73% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 96.90% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 95.19% | 82.86% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 95.00% | 80.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.17% | 96.76% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.99% | 95.17% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 93.51% | 96.28% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.67% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.77% | 96.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.07% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.06% | 82.69% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.69% | 97.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.63% | 97.64% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.63% | 89.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.44% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 88.95% | 99.29% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.67% | 91.24% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.38% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.08% | 96.03% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.06% | 97.47% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.22% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.93% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.33% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.26% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.00% | 95.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.84% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL3691 | Q13822 | Autotaxin | 85.04% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.86% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.80% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.40% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.17% | 95.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.14% | 95.34% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.08% | 92.97% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.45% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.39% | 91.81% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.75% | 96.39% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.30% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 198795 |
| LOTUS | LTS0036218 |
| wikiData | Q105384396 |