Methyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4-carboxylate
| Internal ID | 1a9cc242-8371-4249-822b-6c6f5df11d7f |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | methyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25BrO5/c1-9(2)11-6-7-19(4)14(11)12-8-10(3)15(21)16(22)13(12)17(23)20(19,25)18(24)26-5/h8-9,11,14,22,25H,6-7H2,1-5H3 |
| InChI Key | ZUMYUUHSQZYLPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H25BrO5 |
| Molecular Weight | 425.30 g/mol |
| Exact Mass | 424.08854 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ca755410-874c-11ee-abff-255d2d93d851.jpg "2D Structure of Methyl 7-bromo-4,6-dihydroxy-3a,8-dimethyl-5-oxo-1-propan-2-yl-1,2,3,9b-tetrahydrocyclopenta[a]naphthalene-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6854 | 68.54% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.8442 | 84.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.7783 | 77.83% |
| P-glycoprotein inhibitior | - | 0.8122 | 81.22% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8943 | 89.43% |
| CYP2C9 inhibition | - | 0.5093 | 50.93% |
| CYP2C19 inhibition | - | 0.8402 | 84.02% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | + | 0.5478 | 54.78% |
| CYP2C8 inhibition | + | 0.5807 | 58.07% |
| CYP inhibitory promiscuity | - | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8347 | 83.47% |
| Carcinogenicity (trinary) | Non-required | 0.4138 | 41.38% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8801 | 88.01% |
| Skin irritation | - | 0.6702 | 67.02% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5916 | 59.16% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8605 | 86.05% |
| Acute Oral Toxicity (c) | III | 0.5749 | 57.49% |
| Estrogen receptor binding | + | 0.7172 | 71.72% |
| Androgen receptor binding | + | 0.7954 | 79.54% |
| Thyroid receptor binding | + | 0.7307 | 73.07% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.6197 | 61.97% |
| PPAR gamma | + | 0.5984 | 59.84% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.14% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.25% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.34% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.84% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.71% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.76% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.11% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.04% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.80% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.31% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.72% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.04% | 90.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.64% | 92.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.52% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.20% | 92.98% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.89% | 91.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.74% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.73% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.98% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 81.34% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.86% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.18% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85096016 |
| LOTUS | LTS0160423 |
| wikiData | Q105383852 |