14,18-Dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,10-tetraen-3-one
| Internal ID | a1e66fb5-fe7f-477e-8988-219a028ca003 |
| 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),5,7,10-tetraen-3-one |
| SMILES (Canonical) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC4CCC(C(CCC2(C(CC1)Br)C)Br)(OC4(C)C)C)O |
| SMILES (Isomeric) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC4CCC(C(CCC2(C(CC1)Br)C)Br)(OC4(C)C)C)O |
| 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/h7-8,14,21-23,30H,6,9-13,15H2,1-5H3 |
| InChI Key | FBHKLQNKQDGXQC-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 | 6.40 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14,18-Dibromo-7-hydroxy-11,15,19,21,21-pentamethyl-2,20-dioxatetracyclo[17.2.2.14,8.010,15]tetracosa-4(24),5,7,10-tetraen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/a4ac0090-868a-11ee-8cf9-57b93608eadd.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),5,7,10-tetraen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.5556 | 55.56% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.8618 | 86.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | + | 0.6717 | 67.17% |
| P-glycoprotein substrate | - | 0.7924 | 79.24% |
| CYP3A4 substrate | + | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | - | 0.8631 | 86.31% |
| CYP2C9 inhibition | - | 0.6448 | 64.48% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.7190 | 71.90% |
| CYP2C8 inhibition | + | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.8917 | 89.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8710 | 87.10% |
| Carcinogenicity (trinary) | Non-required | 0.5068 | 50.68% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | - | 0.6719 | 67.19% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4677 | 46.77% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | - | 0.7724 | 77.24% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5312 | 53.12% |
| Acute Oral Toxicity (c) | III | 0.5254 | 52.54% |
| Estrogen receptor binding | + | 0.8030 | 80.30% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.6225 | 62.25% |
| Glucocorticoid receptor binding | + | 0.8849 | 88.49% |
| Aromatase binding | + | 0.8854 | 88.54% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.8800 | 88.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 | 98.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.20% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.13% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.81% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.26% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.81% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.92% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.99% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.67% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.89% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.10% | 95.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.19% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.65% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.95% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.29% | 85.14% |
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 | 74816128 |
| LOTUS | LTS0155011 |
| wikiData | Q104992651 |