8-bromo-7-hydroxy-3a,9-dimethyl-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulene-5,6-dione
| Internal ID | f7e8dfaf-f010-46f7-8d5c-6eb89c247f8d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones |
| IUPAC Name | 8-bromo-7-hydroxy-3a,9-dimethyl-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulene-5,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23BrO3/c1-9(2)11-5-6-19(4)8-13(21)17(22)14-12(15(11)19)7-10(3)16(20)18(14)23/h7,9,11,15,23H,5-6,8H2,1-4H3 |
| InChI Key | VXWUTGGQGOJSKP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23BrO3 |
| Molecular Weight | 379.30 g/mol |
| Exact Mass | 378.08306 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 8-bromo-7-hydroxy-3a,9-dimethyl-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulene-5,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8-bromo-7-hydroxy-3a9-dimethyl-1-propan-2-yl-23410b-tetrahydro-1h-benzoeazulene-56-dione.jpg "2D Structure of 8-bromo-7-hydroxy-3a,9-dimethyl-1-propan-2-yl-2,3,4,10b-tetrahydro-1H-benzo[e]azulene-5,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.8991 | 89.91% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7539 | 75.39% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6621 | 66.21% |
| P-glycoprotein inhibitior | - | 0.8208 | 82.08% |
| P-glycoprotein substrate | - | 0.7471 | 74.71% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8225 | 82.25% |
| CYP3A4 inhibition | - | 0.9376 | 93.76% |
| CYP2C9 inhibition | - | 0.5785 | 57.85% |
| CYP2C19 inhibition | - | 0.8131 | 81.31% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.5586 | 55.86% |
| CYP2C8 inhibition | - | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.9384 | 93.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8036 | 80.36% |
| Carcinogenicity (trinary) | Non-required | 0.5157 | 51.57% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8272 | 82.72% |
| Skin irritation | - | 0.6139 | 61.39% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.7123 | 71.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5507 | 55.07% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5392 | 53.92% |
| skin sensitisation | - | 0.7571 | 75.71% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7826 | 78.26% |
| Acute Oral Toxicity (c) | III | 0.5645 | 56.45% |
| Estrogen receptor binding | - | 0.6905 | 69.05% |
| Androgen receptor binding | + | 0.7728 | 77.28% |
| Thyroid receptor binding | + | 0.5597 | 55.97% |
| Glucocorticoid receptor binding | + | 0.7997 | 79.97% |
| Aromatase binding | - | 0.6531 | 65.31% |
| PPAR gamma | + | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 98.09% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.41% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.78% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.71% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.84% | 93.40% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.45% | 95.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.13% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.16% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.24% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.94% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.79% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.61% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.55% | 93.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.37% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.41% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.34% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.70% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.35% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
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 | 162868834 |
| LOTUS | LTS0071513 |
| wikiData | Q104199981 |