(6-Bromo-7,9-dihydroxy-5,12,15,15-tetramethyl-11-oxo-10-tetracyclo[7.5.1.02,12.03,8]pentadeca-3(8),4,6-trienyl) acetate
| Internal ID | fe87a2af-0301-409a-9241-135428eb559c |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (6-bromo-7,9-dihydroxy-5,12,15,15-tetramethyl-11-oxo-10-tetracyclo[7.5.1.02,12.03,8]pentadeca-3(8),4,6-trienyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25BrO5/c1-9-8-11-13-12-6-7-20(13,5)17(25)18(27-10(2)23)21(26,19(12,3)4)14(11)16(24)15(9)22/h8,12-13,18,24,26H,6-7H2,1-5H3 |
| InChI Key | VFLWFNVWOYAEPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25BrO5 |
| Molecular Weight | 437.30 g/mol |
| Exact Mass | 436.08854 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (6-Bromo-7,9-dihydroxy-5,12,15,15-tetramethyl-11-oxo-10-tetracyclo[7.5.1.02,12.03,8]pentadeca-3(8),4,6-trienyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d8eb6b60-84c1-11ee-883e-adf2e68f0fa1.jpg "2D Structure of (6-Bromo-7,9-dihydroxy-5,12,15,15-tetramethyl-11-oxo-10-tetracyclo[7.5.1.02,12.03,8]pentadeca-3(8),4,6-trienyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9624 | 96.24% |
| Caco-2 | + | 0.6443 | 64.43% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.8899 | 88.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7756 | 77.56% |
| P-glycoprotein inhibitior | - | 0.8105 | 81.05% |
| P-glycoprotein substrate | - | 0.7016 | 70.16% |
| CYP3A4 substrate | + | 0.7175 | 71.75% |
| CYP2C9 substrate | - | 0.6003 | 60.03% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.9176 | 91.76% |
| CYP2C9 inhibition | + | 0.5558 | 55.58% |
| CYP2C19 inhibition | - | 0.7806 | 78.06% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.5903 | 59.03% |
| CYP2C8 inhibition | + | 0.6675 | 66.75% |
| CYP inhibitory promiscuity | - | 0.7302 | 73.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8960 | 89.60% |
| Carcinogenicity (trinary) | Non-required | 0.4422 | 44.22% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8415 | 84.15% |
| Skin irritation | - | 0.6430 | 64.30% |
| Skin corrosion | - | 0.9039 | 90.39% |
| Ames mutagenesis | - | 0.7507 | 75.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7852 | 78.52% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7358 | 73.58% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7295 | 72.95% |
| Acute Oral Toxicity (c) | III | 0.5984 | 59.84% |
| Estrogen receptor binding | + | 0.6227 | 62.27% |
| Androgen receptor binding | + | 0.7380 | 73.80% |
| Thyroid receptor binding | + | 0.6276 | 62.76% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | - | 0.5410 | 54.10% |
| PPAR gamma | - | 0.5542 | 55.42% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 98.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.19% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.87% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.27% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.56% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.72% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.70% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.54% | 96.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.08% | 89.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.54% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.20% | 93.40% |
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 | 163065033 |
| LOTUS | LTS0266800 |
| wikiData | Q104199318 |