4-bromohamigeran K
| Internal ID | 9033d45c-d131-49e2-a681-1a44cdef9f3d |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1R,3aR,4S,9bS)-7,9-dibromo-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/C18H22Br2O3/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/h7,9,12,17,21,23H,5-6H2,1-4H3/t9-,12-,17-,18-/m1/s1 |
| InChI Key | GUPRBKUOJAPSTB-RPXDRHDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22Br2O3 |
| Molecular Weight | 446.20 g/mol |
| Exact Mass | 445.99152 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (1R,3aR,4S,9bS)-7,9-dibromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta[a]naphthalen-5-one |
| (1R,3aR,4S,9bS)-7,9-dibromo-4,6-dihydroxy-3a,8-dimethyl-1-propan-2-yl-2,3,4,9b-tetrahydro-1H-cyclopenta(a)naphthalen-5-one |
| RefChem:98195 |
| CHEBI:225204 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5566 | 55.66% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.9343 | 93.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7752 | 77.52% |
| P-glycoprotein inhibitior | - | 0.8177 | 81.77% |
| P-glycoprotein substrate | - | 0.7415 | 74.15% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| 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 | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.5083 | 50.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8092 | 80.92% |
| Carcinogenicity (trinary) | Non-required | 0.4294 | 42.94% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.5544 | 55.44% |
| Skin irritation | - | 0.5922 | 59.22% |
| Skin corrosion | - | 0.9036 | 90.36% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5152 | 51.52% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6548 | 65.48% |
| skin sensitisation | - | 0.7392 | 73.92% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7968 | 79.68% |
| Acute Oral Toxicity (c) | III | 0.6691 | 66.91% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.6312 | 63.12% |
| Thyroid receptor binding | + | 0.6989 | 69.89% |
| Glucocorticoid receptor binding | + | 0.8579 | 85.79% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5414 | 54.14% |
| Honey bee toxicity | - | 0.8807 | 88.07% |
| Biodegradation | - | 0.9250 | 92.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.93% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.69% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.64% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.41% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.57% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.37% | 94.45% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.10% | 91.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.67% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.38% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.27% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.82% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.51% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.45% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.19% | 93.04% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.38% | 93.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.55% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.04% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.03% | 95.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.51% | 99.15% |
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 | 72722644 |
| LOTUS | LTS0085679 |
| wikiData | Q77510093 |