9-(Bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one
| Internal ID | 08f746e6-b63a-4c84-9c8a-4c1de18d0ead |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 9-(bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19BrO/c1-10-8-14(17)11(2)12(3)15(10)6-4-13(9-16)5-7-15/h4,6,9-10H,5,7-8H2,1-3H3 |
| InChI Key | ICLLHKVVFGZVON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19BrO |
| Molecular Weight | 295.21 g/mol |
| Exact Mass | 294.06193 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 9-(Bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-bromomethylidene-145-trimethylspiro55undeca-410-dien-3-one.jpg "2D Structure of 9-(Bromomethylidene)-1,4,5-trimethylspiro[5.5]undeca-4,10-dien-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7628 | 76.28% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7028 | 70.28% |
| P-glycoprotein inhibitior | - | 0.9718 | 97.18% |
| P-glycoprotein substrate | - | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.5609 | 56.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8755 | 87.55% |
| CYP3A4 inhibition | - | 0.7498 | 74.98% |
| CYP2C9 inhibition | - | 0.8003 | 80.03% |
| CYP2C19 inhibition | - | 0.8042 | 80.42% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.8548 | 85.48% |
| CYP2C8 inhibition | - | 0.8696 | 86.96% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8321 | 83.21% |
| Carcinogenicity (trinary) | Non-required | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9595 | 95.95% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | + | 0.5851 | 58.51% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6712 | 67.12% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5930 | 59.30% |
| skin sensitisation | + | 0.7615 | 76.15% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6201 | 62.01% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | - | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.5462 | 54.62% |
| Thyroid receptor binding | - | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | - | 0.5887 | 58.87% |
| Aromatase binding | - | 0.6200 | 62.00% |
| PPAR gamma | - | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.7784 | 77.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.83% | 97.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.80% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.54% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.17% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.73% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72728350 |
| LOTUS | LTS0154663 |
| wikiData | Q105111058 |