(5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-2-[(2E,4R)-4-methyl-5-oxohex-2-en-1-yl]-L-arabinitol
| Internal ID | 68b97e0a-7c6c-477c-936d-ef44cea29d12 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > N-arylamides |
| IUPAC Name | [8-oxo-8-[(5-oxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R)-4-methyl-5-oxohex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1 |
| InChI Key | FALNLLBJTDMUIP-KJTKGZELSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42N2O9S2 |
| Molecular Weight | 638.80 g/mol |
| Exact Mass | 638.23317327 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 1.90 |
| CHEBI:66225 |
| Q27134765 |
| (5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-2-[(2E,4R)-4-methyl-5-oxohex-2-en-1-yl]-L-arabinitol |
![2D Structure of (5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-2-[(2E,4R)-4-methyl-5-oxohex-2-en-1-yl]-L-arabinitol](https://plantaedb.com/storage/docs/compounds/2023/11/thiomarinol-f.jpg "2D Structure of (5S)-1,5-anhydro-2-deoxy-5-[(1R,2E)-1-hydroxy-2-methyl-4-oxo-4-({8-oxo-8-[(5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)amino]octyl}oxy)but-2-en-1-yl]-2-[(2E,4R)-4-methyl-5-oxohex-2-en-1-yl]-L-arabinitol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.10% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.17% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.45% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.15% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.96% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.42% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.91% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.52% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.45% | 98.59% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.23% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.09% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.08% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.91% | 92.98% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.54% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.71% | 89.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.84% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.81% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.92% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.68% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.24% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.20% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.96% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.92% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.18% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.15% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.06% | 89.50% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.56% | 95.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.15% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.14% | 98.75% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 70697762 |
| LOTUS | LTS0085772 |
| wikiData | Q27134765 |