(12Z,25Z)-16,21,32,33,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
| Internal ID | 0b9ce781-75c3-42b1-a317-233e2aa63fc5 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (12Z,25Z)-16,21,32,33,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| SMILES (Canonical) | C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C=CC1=C5)O)Br)Br)O)Br |
| SMILES (Isomeric) | C1CNC(=O)/C(=N\O)/CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)C/C(=N/O)/C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C=CC1=C5)O)Br)Br)O)Br |
| InChI | InChI=1S/C34H27Br5N4O8/c35-20-9-19-13-26(43-49)34(47)41-6-4-17-7-21(36)31(22(37)8-17)50-28-14-16(1-2-27(28)44)3-5-40-33(46)25(42-48)12-18-10-23(38)32(24(39)11-18)51-29(15-19)30(20)45/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26- |
| InChI Key | AJMQODPAUXMBSS-ATXSJROWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H27Br5N4O8 |
| Molecular Weight | 1019.10 g/mol |
| Exact Mass | 1017.77048 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (12Z,25Z)-16,21,32,33,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1ed00b00-8821-11ee-8f0f-dba6946f5718.jpg "2D Structure of (12Z,25Z)-16,21,32,33,36-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione")
| 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 | 99.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.18% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.72% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.99% | 91.49% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 92.30% | 95.20% |
| CHEMBL5443 | O00311 | Cell division cycle 7-related protein kinase | 92.04% | 96.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.14% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.02% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.27% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.58% | 83.57% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.05% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.36% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.28% | 92.94% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.99% | 95.64% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.65% | 93.04% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 85.50% | 97.90% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.19% | 88.84% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.14% | 95.89% |
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 | 101039064 |
| LOTUS | LTS0127066 |
| wikiData | Q104913280 |