(1S,9E,21E,25R,26S,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione
| Internal ID | 5c2e4fdc-653d-4bc8-a1b1-368750c888b1 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,9E,21E,25R,26S,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione |
| SMILES (Canonical) | C1CNC(=O)C(=NO)CC2=CC3=C(C(=C2)Br)OC4(O3)C=CC5(CC(=NO)C(=O)NCC(C(C(CNC(=O)C(=NOC5C4Br)CC6=CC(=C(C(=C6Br)Br)OC1)O)O)O)O)O |
| SMILES (Isomeric) | C1CNC(=O)/C(=N/O)/CC2=CC3=C(C(=C2)Br)O[C@@]4(O3)C=C[C@]5(C/C(=N\O)/C(=O)NC[C@H]([C@@H]([C@@H](CNC(=O)/C(=N/O[C@@H]5[C@@H]4Br)/CC6=CC(=C(C(=C6Br)Br)OC1)O)O)O)O)O |
| InChI | InChI=1S/C35H36Br4N6O14/c36-16-6-14-7-17(43-54)31(50)40-4-1-5-56-28-20(46)10-15(24(37)25(28)38)9-18-32(51)41-12-21(47)26(49)22(48)13-42-33(52)19(44-55)11-34(53)2-3-35(29(39)30(34)59-45-18)57-23(8-14)27(16)58-35/h2-3,6,8,10,21-22,26,29-30,46-49,53-55H,1,4-5,7,9,11-13H2,(H,40,50)(H,41,51)(H,42,52)/b43-17+,44-19+,45-18+/t21-,22-,26-,29+,30-,34-,35+/m1/s1 |
| InChI Key | BIJZPCSHMCPQIB-KEFOWLKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H36Br4N6O14 |
| Molecular Weight | 1084.30 g/mol |
| Exact Mass | 1083.89820 g/mol |
| Topological Polar Surface Area (TPSA) | 303.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1S,9E,21E,25R,26S,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione](https://plantaedb.com/storage/docs/compounds/2023/11/438795a0-85cb-11ee-a680-319cd38fc48f.jpg "2D Structure of (1S,9E,21E,25R,26S,27R,31E,33S,36S,37S)-5,17,18,36-tetrabromo-25,26,27,33,41-pentahydroxy-9,31-bis(hydroxyimino)-2,15,38,43-tetraoxa-11,23,29,39-tetrazahexacyclo[19.14.4.216,19.11,4.13,7.033,37]tritetraconta-3,5,7(42),16(41),17,19(40),21(39),34-octaene-10,22,30-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.30% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 94.87% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.46% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.38% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.11% | 94.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.49% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.40% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.05% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.35% | 96.77% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.35% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.32% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.30% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.24% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.24% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.96% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.62% | 98.75% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.17% | 98.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.10% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.57% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.57% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.19% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.74% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.68% | 91.07% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.34% | 85.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.35% | 91.03% |
| CHEMBL240 | Q12809 | HERG | 81.17% | 89.76% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.11% | 80.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.08% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.41% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.03% | 99.15% |
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 | 22833153 |
| LOTUS | LTS0207494 |
| wikiData | Q104936555 |