(3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),4,18(22),19-tetraen-17-one
| Internal ID | 817681ac-a5a2-46ff-8186-c8bd1fb8af19 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),4,18(22),19-tetraen-17-one |
| SMILES (Canonical) | CC1=CCC(C2(C1CC3=C(C=CC(=C3)C(=O)OC(CCC(C(CC2)Br)(C)O)C(=C)C)O)C)Br |
| SMILES (Isomeric) | CC1=CC[C@@H]([C@@]2([C@@H]1CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CC2)Br)(C)O)C(=C)C)O)C)Br |
| InChI | InChI=1S/C27H36Br2O4/c1-16(2)22-10-13-27(5,32)24(29)11-12-26(4)20(17(3)6-9-23(26)28)15-19-14-18(25(31)33-22)7-8-21(19)30/h6-8,14,20,22-24,30,32H,1,9-13,15H2,2-5H3/t20-,22+,23+,24-,26+,27+/m1/s1 |
| InChI Key | YGMMQPFJIJSNBX-LXZFFOPQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36Br2O4 |
| Molecular Weight | 584.40 g/mol |
| Exact Mass | 584.09599 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),4,18(22),19-tetraen-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/930e26b0-8449-11ee-8d0a-f5bfc1997a76.jpg "2D Structure of (3R,7S,8S,11R,12S,15S)-7,11-dibromo-12,21-dihydroxy-4,8,12-trimethyl-15-prop-1-en-2-yl-16-oxatricyclo[16.3.1.03,8]docosa-1(21),4,18(22),19-tetraen-17-one")
| 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 | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.67% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.01% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.81% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.22% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.12% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.76% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.11% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.48% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.67% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.87% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.37% | 93.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.76% | 93.99% |
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 | 42599773 |
| LOTUS | LTS0078056 |
| wikiData | Q105348158 |