2-[2-[26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
| Internal ID | 9573d634-2034-416d-948d-3b1c9bb8b77f |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 2-[2-[26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide |
| SMILES (Canonical) | CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C |
| SMILES (Isomeric) | CC=C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)NC(=CC)C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C |
| InChI | InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69) |
| InChI Key | MQGFYNRGFWXAKA-UHFFFAOYSA-N |
| Popularity | 48 references in papers |
| Molecular Formula | C48H49N13O9S6 |
| Molecular Weight | 1144.40 g/mol |
| Exact Mass | 1143.21004723 g/mol |
| Topological Polar Surface Area (TPSA) | 495.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| 67401-56-3 |
![2D Structure of 2-[2-[26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/f21d2270-8582-11ee-9d83-e74c42e9141c.jpg "2D Structure of 2-[2-[26-ethylidene-12,29-bis(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[1-(2-hydroxypropylamino)-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8056 | 80.56% |
| Caco-2 | - | 0.8583 | 85.83% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | + | 0.5625 | 56.25% |
| OATP1B1 inhibitior | + | 0.8336 | 83.36% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8469 | 84.69% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7436 | 74.36% |
| P-glycoprotein substrate | + | 0.8249 | 82.49% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | + | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8808 | 88.08% |
| CYP3A4 inhibition | - | 0.8743 | 87.43% |
| CYP2C9 inhibition | - | 0.7192 | 71.92% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.7465 | 74.65% |
| CYP2C8 inhibition | + | 0.7270 | 72.70% |
| CYP inhibitory promiscuity | - | 0.8424 | 84.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6822 | 68.22% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6694 | 66.94% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | + | 0.7287 | 72.87% |
| Androgen receptor binding | + | 0.7511 | 75.11% |
| Thyroid receptor binding | + | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.6845 | 68.45% |
| Aromatase binding | + | 0.6771 | 67.71% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7842 | 78.42% |
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 | 98.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.07% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 97.97% | 93.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.95% | 95.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.45% | 85.11% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.06% | 83.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.29% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.37% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.26% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.40% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.71% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.56% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.40% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.99% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.17% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.50% | 94.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.38% | 80.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.38% | 90.00% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.02% | 81.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.75% | 95.93% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.59% | 92.88% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.23% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.02% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.99% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.88% | 96.85% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.29% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3051328 |
| LOTUS | LTS0048829 |
| wikiData | Q104914094 |