7-bromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta[a]naphthalen-5-one
| Internal ID | 17d04217-40ec-4bbb-9307-a85a94fd0830 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 7-bromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta[a]naphthalen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23BrO3/c1-8(2)10-5-6-18(4)13(10)11-7-9(3)14(19)15(20)12(11)16(21)17(18)22/h7-8,10,13,17,20,22H,5-6H2,1-4H3 |
| InChI Key | MONXESXAQNTQLQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H23BrO3 |
| Molecular Weight | 367.30 g/mol |
| Exact Mass | 366.08306 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-bromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta[a]naphthalen-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c82da930-85c8-11ee-b6c0-4fffc68c6360.jpg "2D Structure of 7-bromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta[a]naphthalen-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6881 | 68.81% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7905 | 79.05% |
| P-glycoprotein inhibitior | - | 0.8775 | 87.75% |
| P-glycoprotein substrate | - | 0.7443 | 74.43% |
| CYP3A4 substrate | + | 0.6630 | 66.30% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8183 | 81.83% |
| CYP3A4 inhibition | - | 0.9067 | 90.67% |
| CYP2C9 inhibition | + | 0.5941 | 59.41% |
| CYP2C19 inhibition | - | 0.7047 | 70.47% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | + | 0.6811 | 68.11% |
| CYP2C8 inhibition | - | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.5083 | 50.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8092 | 80.92% |
| Carcinogenicity (trinary) | Non-required | 0.4294 | 42.94% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.7913 | 79.13% |
| Skin irritation | - | 0.5922 | 59.22% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.7523 | 75.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5360 | 53.60% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7423 | 74.23% |
| skin sensitisation | - | 0.7392 | 73.92% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8772 | 87.72% |
| Acute Oral Toxicity (c) | III | 0.6691 | 66.91% |
| Estrogen receptor binding | + | 0.6127 | 61.27% |
| Androgen receptor binding | + | 0.7405 | 74.05% |
| Thyroid receptor binding | + | 0.7683 | 76.83% |
| Glucocorticoid receptor binding | + | 0.8283 | 82.83% |
| Aromatase binding | - | 0.5801 | 58.01% |
| PPAR gamma | + | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.80% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.02% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.06% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.25% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.51% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.12% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.22% | 99.15% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.44% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.96% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.07% | 96.09% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.06% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.05% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.92% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.78% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.05% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163013779 |
| LOTUS | LTS0205412 |
| wikiData | Q104171920 |