22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexazanonacyclo[16.8.6.211,14.222,25.12,9.01,19.03,8.020,25.027,32]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone
| Internal ID | b370fb99-6b9d-45af-939e-f35d799f2f15 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexazanonacyclo[16.8.6.211,14.222,25.12,9.01,19.03,8.020,25.027,32]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H36N6O6S4/c1-35-28(44)34(48-5)18-46-19-38-24-13-9-7-11-22(24)30(16-32-27(43)36(2)33(17-41,50-49-32)29(45)40(32)25(30)38)39-15-20(21-10-6-8-12-23(21)39)14-31(35,47-4)26(42)37(34)3/h6-13,15,25,41H,14,16-19H2,1-5H3 |
| InChI Key | RSFRRLFLAIGXJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H36N6O6S4 |
| Molecular Weight | 753.00 g/mol |
| Exact Mass | 752.15791758 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexazanonacyclo[16.8.6.211,14.222,25.12,9.01,19.03,8.020,25.027,32]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/ec7ca730-880e-11ee-9d71-317f2a881291.jpg "2D Structure of 22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexazanonacyclo[16.8.6.211,14.222,25.12,9.01,19.03,8.020,25.027,32]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.46% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.35% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.59% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.38% | 93.99% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.85% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.27% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.01% | 98.59% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.09% | 98.03% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.94% | 90.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.75% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.57% | 96.39% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.96% | 98.46% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.19% | 80.71% |
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 | 73238380 |
| LOTUS | LTS0230254 |
| wikiData | Q104196887 |