4-Bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
| Internal ID | 8bf8cabd-77b2-4fbf-83df-e530a67706d4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H23BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,9,12-13,17H,6-8H2,1-4H3 |
| InChI Key | GBUVGHSRKIJUDI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23BrO |
| Molecular Weight | 299.25 g/mol |
| Exact Mass | 298.09323 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-1559-tetramethylspiro55undeca-19-dien-3-ol.jpg "2D Structure of 4-Bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8234 | 82.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5074 | 50.74% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6834 | 68.34% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.8578 | 85.78% |
| CYP3A4 substrate | + | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7520 | 75.20% |
| CYP3A4 inhibition | - | 0.8597 | 85.97% |
| CYP2C9 inhibition | - | 0.6213 | 62.13% |
| CYP2C19 inhibition | - | 0.7503 | 75.03% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | - | 0.7510 | 75.10% |
| CYP inhibitory promiscuity | - | 0.7419 | 74.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8472 | 84.72% |
| Carcinogenicity (trinary) | Non-required | 0.5738 | 57.38% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.7502 | 75.02% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6924 | 69.24% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5775 | 57.75% |
| skin sensitisation | + | 0.6161 | 61.61% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.7107 | 71.07% |
| Estrogen receptor binding | - | 0.8623 | 86.23% |
| Androgen receptor binding | - | 0.5183 | 51.83% |
| Thyroid receptor binding | - | 0.7206 | 72.06% |
| Glucocorticoid receptor binding | - | 0.5897 | 58.97% |
| Aromatase binding | - | 0.7120 | 71.20% |
| PPAR gamma | - | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.5750 | 57.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.41% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.71% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.17% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.00% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.99% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85159321 |
| LOTUS | LTS0026600 |
| wikiData | Q105006094 |