4-Bromohamigeran B
| Internal ID | 443f0538-5b89-4a7f-ac36-e1300d2889bc |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (1R,3aR,9bS)-7,9-dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione |
| SMILES (Canonical) | CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)C3(C2C(CC3)C(C)C)C)Br |
| SMILES (Isomeric) | CC1=C(C2=C(C(=C1Br)O)C(=O)C(=O)[C@]3([C@@H]2[C@H](CC3)C(C)C)C)Br |
| InChI | InChI=1S/C18H20Br2O3/c1-7(2)9-5-6-18(4)12(9)10-11(16(22)17(18)23)15(21)14(20)8(3)13(10)19/h7,9,12,21H,5-6H2,1-4H3/t9-,12-,18-/m1/s1 |
| InChI Key | XKEGJOWTEPEJJA-YHRQMHJJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H20Br2O3 |
| Molecular Weight | 444.20 g/mol |
| Exact Mass | 443.97587 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (1R,3aR,9bS)-7,9-dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta(a)naphthalene-4,5-dione |
| (1R,3aR,9bS)-7,9-dibromo-6-hydroxy-3a,8-dimethyl-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4,5-dione |
| RefChem:98194 |
| CHEMBL519430 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.7004 | 70.04% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6725 | 67.25% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8864 | 88.64% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6267 | 62.67% |
| P-glycoprotein inhibitior | - | 0.8160 | 81.60% |
| P-glycoprotein substrate | - | 0.8156 | 81.56% |
| CYP3A4 substrate | + | 0.6018 | 60.18% |
| CYP2C9 substrate | - | 0.6179 | 61.79% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | + | 0.6351 | 63.51% |
| CYP2C19 inhibition | - | 0.8184 | 81.84% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.5823 | 58.23% |
| CYP2C8 inhibition | - | 0.8088 | 80.88% |
| CYP inhibitory promiscuity | - | 0.7797 | 77.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8392 | 83.92% |
| Carcinogenicity (trinary) | Non-required | 0.4223 | 42.23% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.5675 | 56.75% |
| Skin irritation | - | 0.5903 | 59.03% |
| Skin corrosion | - | 0.8811 | 88.11% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5160 | 51.60% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5002 | 50.02% |
| skin sensitisation | - | 0.7050 | 70.50% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | + | 0.5507 | 55.07% |
| Androgen receptor binding | + | 0.6049 | 60.49% |
| Thyroid receptor binding | + | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.8824 | 88.24% |
| Aromatase binding | - | 0.6326 | 63.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.25% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.29% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.04% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.91% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.84% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.96% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.82% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.34% | 93.03% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.58% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.19% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 82.82% | 89.76% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.08% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.81% | 93.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.70% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.98% | 91.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.91% | 91.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.64% | 96.09% |
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 | 10478608 |
| LOTUS | LTS0022299 |
| wikiData | Q105329439 |