14,18-Dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,11-tetraen-3-one
| Internal ID | 29dd0b4e-736b-4cc6-9c5f-47c9c7109780 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 14,18-dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,11-tetraen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36Br2O4/c1-16-6-9-21(28)26(4)12-10-22(29)27(5)13-11-23(25(2,3)33-27)32-24(31)17-7-8-20(30)18(14-17)15-19(16)26/h6-8,14,19,21-23,30H,9-13,15H2,1-5H3 |
| InChI Key | BVFIVKIJYQDATJ-UHFFFAOYSA-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) | 55.80 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14,18-Dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,11-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c40cd340-86e2-11ee-9e1a-ed817fc51028.jpg "2D Structure of 14,18-Dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,11-tetraen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.6205 | 62.05% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7872 | 78.72% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.8636 | 86.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8823 | 88.23% |
| P-glycoprotein inhibitior | + | 0.6925 | 69.25% |
| P-glycoprotein substrate | - | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | - | 0.7548 | 75.48% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | + | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.8912 | 89.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8748 | 87.48% |
| Carcinogenicity (trinary) | Non-required | 0.5245 | 52.45% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7213 | 72.13% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7616 | 76.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6429 | 64.29% |
| Acute Oral Toxicity (c) | III | 0.5269 | 52.69% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.6671 | 66.71% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.8896 | 88.96% |
| Aromatase binding | + | 0.8707 | 87.07% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.8563 | 85.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 | 99.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.86% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.23% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.24% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.41% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.11% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.45% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.60% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.28% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.09% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.03% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.33% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.22% | 95.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 75165988 |
| LOTUS | LTS0060241 |
| wikiData | Q104946498 |