4-Bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,3,8-trien-11-ol
| Internal ID | b30c1793-bb0c-4836-b59d-aac320fe8467 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,3,8-trien-11-ol |
| SMILES (Canonical) | CC1=CCC2(C(C1)O)C(=CC=C(C2(C)C)Br)C |
| SMILES (Isomeric) | CC1=CCC2(C(C1)O)C(=CC=C(C2(C)C)Br)C |
| InChI | InChI=1S/C15H21BrO/c1-10-7-8-15(13(17)9-10)11(2)5-6-12(16)14(15,3)4/h5-7,13,17H,8-9H2,1-4H3 |
| InChI Key | BILZFZSZRBQMON-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21BrO |
| Molecular Weight | 297.23 g/mol |
| Exact Mass | 296.07758 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.34 |
| 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-1,3,8-trien-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-1559-tetramethylspiro55undeca-138-trien-11-ol.jpg "2D Structure of 4-Bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,3,8-trien-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8717 | 87.17% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4777 | 47.77% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6256 | 62.56% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.8786 | 87.86% |
| CYP3A4 substrate | + | 0.5233 | 52.33% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.7752 | 77.52% |
| CYP3A4 inhibition | - | 0.6536 | 65.36% |
| CYP2C9 inhibition | - | 0.6035 | 60.35% |
| CYP2C19 inhibition | - | 0.7337 | 73.37% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.8760 | 87.60% |
| CYP2C8 inhibition | - | 0.8526 | 85.26% |
| CYP inhibitory promiscuity | - | 0.7163 | 71.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7793 | 77.93% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.6411 | 64.11% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6084 | 60.84% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7466 | 74.66% |
| skin sensitisation | + | 0.5958 | 59.58% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6718 | 67.18% |
| Acute Oral Toxicity (c) | III | 0.7052 | 70.52% |
| Estrogen receptor binding | - | 0.8134 | 81.34% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | - | 0.7824 | 78.24% |
| Aromatase binding | - | 0.7067 | 70.67% |
| PPAR gamma | + | 0.5872 | 58.72% |
| Honey bee toxicity | - | 0.8497 | 84.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.03% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.59% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.42% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.86% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.07% | 86.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.86% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.13% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.01% | 96.43% |
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 | 163078758 |
| LOTUS | LTS0117145 |
| wikiData | Q104936615 |