Bromosphaerone
| Internal ID | d062620b-7ac3-41fb-abbb-97940a5c0e36 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | (1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-propan-2-yl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one |
| SMILES (Canonical) | CC(C)C1C=CC(=O)C2C1(CCC3(C2C(C(CC3Br)O)(C)O)C)CBr |
| SMILES (Isomeric) | CC(C)[C@@H]1C=CC(=O)[C@@H]2[C@@]1(CC[C@]3([C@H]2[C@]([C@H](C[C@@H]3Br)O)(C)O)C)CBr |
| InChI | InChI=1S/C20H30Br2O3/c1-11(2)12-5-6-13(23)16-17-18(3,7-8-20(12,16)10-21)14(22)9-15(24)19(17,4)25/h5-6,11-12,14-17,24-25H,7-10H2,1-4H3/t12-,14-,15-,16-,17-,18+,19+,20-/m0/s1 |
| InChI Key | JGVFMEFXYFJJSK-KTPFSLFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30Br2O3 |
| Molecular Weight | 478.30 g/mol |
| Exact Mass | 478.05412 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL517311 |
| (1R,4aS,4bS,5S,6S,8S,8aS,10aS)-8-bromo-10a-(bromomethyl)-5,6-dihydroxy-5,8a-dimethyl-1-propan-2-yl-1,4a,4b,6,7,8,9,10-octahydrophenanthren-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5680 | 56.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8459 | 84.59% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8724 | 87.24% |
| P-glycoprotein inhibitior | - | 0.8474 | 84.74% |
| P-glycoprotein substrate | - | 0.5782 | 57.82% |
| CYP3A4 substrate | + | 0.6349 | 63.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.7348 | 73.48% |
| CYP2C9 inhibition | - | 0.7709 | 77.09% |
| CYP2C19 inhibition | - | 0.8446 | 84.46% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | - | 0.8509 | 85.09% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9059 | 90.59% |
| Carcinogenicity (trinary) | Non-required | 0.6346 | 63.46% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9857 | 98.57% |
| Skin irritation | - | 0.5837 | 58.37% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6648 | 66.48% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7506 | 75.06% |
| skin sensitisation | - | 0.6787 | 67.87% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6295 | 62.95% |
| Acute Oral Toxicity (c) | III | 0.6866 | 68.66% |
| Estrogen receptor binding | + | 0.6525 | 65.25% |
| Androgen receptor binding | + | 0.5922 | 59.22% |
| Thyroid receptor binding | + | 0.5525 | 55.25% |
| Glucocorticoid receptor binding | + | 0.6716 | 67.16% |
| Aromatase binding | - | 0.5383 | 53.83% |
| PPAR gamma | - | 0.6025 | 60.25% |
| Honey bee toxicity | - | 0.8197 | 81.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.03% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.23% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.58% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.90% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.10% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.19% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11123637 |
| LOTUS | LTS0156368 |
| wikiData | Q105127737 |