4-Bromo-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-9-one
| Internal ID | a440475a-8e7b-4568-b629-f4c11258eeb1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4-bromo-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-9-one |
| SMILES (Canonical) | CC1(C(C(CC(=C)C12CCC(=O)C=C2)O)Br)C |
| SMILES (Isomeric) | CC1(C(C(CC(=C)C12CCC(=O)C=C2)O)Br)C |
| InChI | InChI=1S/C14H19BrO2/c1-9-8-11(17)12(15)13(2,3)14(9)6-4-10(16)5-7-14/h4,6,11-12,17H,1,5,7-8H2,2-3H3 |
| InChI Key | ZERRJERBGYWIKI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H19BrO2 |
| Molecular Weight | 299.20 g/mol |
| Exact Mass | 298.05684 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Bromo-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-3-hydroxy-55-dimethyl-1-methylidenespiro55undec-10-en-9-one.jpg "2D Structure of 4-Bromo-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8165 | 81.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6645 | 66.45% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8428 | 84.28% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.8861 | 88.61% |
| CYP3A4 substrate | + | 0.5892 | 58.92% |
| CYP2C9 substrate | - | 0.7969 | 79.69% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.7732 | 77.32% |
| CYP2C19 inhibition | - | 0.8057 | 80.57% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.9010 | 90.10% |
| CYP2C8 inhibition | - | 0.9507 | 95.07% |
| CYP inhibitory promiscuity | - | 0.9022 | 90.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8172 | 81.72% |
| Carcinogenicity (trinary) | Non-required | 0.5600 | 56.00% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8425 | 84.25% |
| Skin irritation | - | 0.5823 | 58.23% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5301 | 53.01% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6703 | 67.03% |
| skin sensitisation | + | 0.5980 | 59.80% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5715 | 57.15% |
| Acute Oral Toxicity (c) | III | 0.6870 | 68.70% |
| Estrogen receptor binding | - | 0.8431 | 84.31% |
| Androgen receptor binding | - | 0.5730 | 57.30% |
| Thyroid receptor binding | - | 0.7323 | 73.23% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6429 | 64.29% |
| PPAR gamma | - | 0.8120 | 81.20% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 94.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.60% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.21% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.81% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.53% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3959510 |
| LOTUS | LTS0109563 |
| wikiData | Q105373580 |