(7S,8S,11S,13S,16R)-7,16-dibromo-23-hydroxy-4,8,13,17,17-pentamethyl-12,18-dioxatetracyclo[18.3.1.03,8.011,13]tetracosa-1(23),3,20(24),21-tetraen-19-one
| Internal ID | 017a8c69-f20e-4053-b722-3d83958050fc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7S,8S,11S,13S,16R)-7,16-dibromo-23-hydroxy-4,8,13,17,17-pentamethyl-12,18-dioxatetracyclo[18.3.1.03,8.011,13]tetracosa-1(23),3,20(24),21-tetraen-19-one |
| SMILES (Canonical) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC(C(CCC4(C(O4)CCC2(C(CC1)Br)C)C)Br)(C)C)O |
| SMILES (Isomeric) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC([C@@H](CC[C@]4([C@@H](O4)CC[C@@]2([C@H](CC1)Br)C)C)Br)(C)C)O |
| InChI | InChI=1S/C27H36Br2O4/c1-16-6-9-22(29)26(4)12-11-23-27(5,32-23)13-10-21(28)25(2,3)33-24(31)17-7-8-20(30)18(14-17)15-19(16)26/h7-8,14,21-23,30H,6,9-13,15H2,1-5H3/t21-,22+,23+,26+,27+/m1/s1 |
| InChI Key | FAZRQMPAZJJPQF-UAGSZKROSA-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) | 59.10 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (7S,8S,11S,13S,16R)-7,16-dibromo-23-hydroxy-4,8,13,17,17-pentamethyl-12,18-dioxatetracyclo[18.3.1.03,8.011,13]tetracosa-1(23),3,20(24),21-tetraen-19-one](https://plantaedb.com/storage/docs/compounds/2023/11/f27f5e20-81e2-11ee-909d-2793e6f3d59d.jpg "2D Structure of (7S,8S,11S,13S,16R)-7,16-dibromo-23-hydroxy-4,8,13,17,17-pentamethyl-12,18-dioxatetracyclo[18.3.1.03,8.011,13]tetracosa-1(23),3,20(24),21-tetraen-19-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.5971 | 59.71% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9189 | 91.89% |
| P-glycoprotein inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein substrate | - | 0.7863 | 78.63% |
| CYP3A4 substrate | + | 0.6693 | 66.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8245 | 82.45% |
| CYP3A4 inhibition | - | 0.7866 | 78.66% |
| CYP2C9 inhibition | - | 0.5788 | 57.88% |
| CYP2C19 inhibition | - | 0.7156 | 71.56% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.6701 | 67.01% |
| CYP2C8 inhibition | + | 0.6048 | 60.48% |
| CYP inhibitory promiscuity | - | 0.8619 | 86.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8322 | 83.22% |
| Carcinogenicity (trinary) | Non-required | 0.4835 | 48.35% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | - | 0.6844 | 68.44% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7388 | 73.88% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | III | 0.5663 | 56.63% |
| Estrogen receptor binding | + | 0.7496 | 74.96% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | + | 0.7899 | 78.99% |
| Aromatase binding | + | 0.8421 | 84.21% |
| PPAR gamma | + | 0.5816 | 58.16% |
| Honey bee toxicity | - | 0.8987 | 89.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.31% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.26% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.00% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.13% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.66% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.93% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.87% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.53% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.49% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.48% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.21% | 93.03% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.79% | 95.53% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.01% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
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.
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| There are no matching plants. |
| PubChem | 46184813 |
| LOTUS | LTS0036501 |
| wikiData | Q104992520 |