7,11,15-Tribromo-12,22-dihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one
| Internal ID | b58ecfc0-41be-4e20-b50f-39cfc743c0b9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7,11,15-tribromo-12,22-dihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one |
| SMILES (Canonical) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC(C(CCC(C(CCC2(C(CC1)Br)C)Br)(C)O)Br)(C)C)O |
| SMILES (Isomeric) | CC1=C2CC3=C(C=CC(=C3)C(=O)OC(C(CCC(C(CCC2(C(CC1)Br)C)Br)(C)O)Br)(C)C)O |
| InChI | InChI=1S/C27H37Br3O4/c1-16-6-9-22(29)26(4)12-10-23(30)27(5,33)13-11-21(28)25(2,3)34-24(32)17-7-8-20(31)18(14-17)15-19(16)26/h7-8,14,21-23,31,33H,6,9-13,15H2,1-5H3 |
| InChI Key | JZRIIAOCBVJZJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H37Br3O4 |
| Molecular Weight | 665.30 g/mol |
| Exact Mass | 664.02215 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 7.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,11,15-Tribromo-12,22-dihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/d69b6ad0-8733-11ee-bdb9-553e8e14706b.jpg "2D Structure of 7,11,15-Tribromo-12,22-dihydroxy-4,8,12,16,16-pentamethyl-17-oxatricyclo[17.3.1.03,8]tricosa-1(22),3,19(23),20-tetraen-18-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.6677 | 66.77% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8231 | 82.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.8818 | 88.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.4700 | 47.00% |
| P-glycoprotein substrate | - | 0.8185 | 81.85% |
| CYP3A4 substrate | + | 0.6630 | 66.30% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8263 | 82.63% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.5972 | 59.72% |
| CYP2C19 inhibition | - | 0.7265 | 72.65% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.6235 | 62.35% |
| CYP2C8 inhibition | + | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.7979 | 79.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7755 | 77.55% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9238 | 92.38% |
| Skin irritation | - | 0.6333 | 63.33% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6491 | 64.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4339 | 43.39% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | - | 0.7427 | 74.27% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4754 | 47.54% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | + | 0.7341 | 73.41% |
| Androgen receptor binding | + | 0.7263 | 72.63% |
| Thyroid receptor binding | + | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.7900 | 79.00% |
| PPAR gamma | + | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.50% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.07% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.99% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.77% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.06% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.95% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.94% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.52% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.77% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.87% | 100.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.47% | 95.53% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.35% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 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 | 73838023 |
| LOTUS | LTS0120835 |
| wikiData | Q105137526 |