4-Bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-3-en-3-ol
| Internal ID | dc959b53-13e8-4a9c-b397-86983867690d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 4-bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-3-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20Br2O/c1-10-8-12(18)13(17)14(2,3)15(10)6-4-11(9-16)5-7-15/h9,18H,1,4-8H2,2-3H3 |
| InChI Key | VFLLROXHYCQXOS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20Br2O |
| Molecular Weight | 376.13 g/mol |
| Exact Mass | 375.98604 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4-Bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-3-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-9-bromomethylidene-55-dimethyl-1-methylidenespiro55undec-3-en-3-ol.jpg "2D Structure of 4-Bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-3-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7098 | 70.98% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5686 | 56.86% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.8941 | 89.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein substrate | - | 0.8993 | 89.93% |
| CYP3A4 substrate | + | 0.5339 | 53.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.8223 | 82.23% |
| CYP2C9 inhibition | - | 0.7083 | 70.83% |
| CYP2C19 inhibition | - | 0.7394 | 73.94% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.8593 | 85.93% |
| CYP2C8 inhibition | - | 0.7499 | 74.99% |
| CYP inhibitory promiscuity | - | 0.8223 | 82.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8272 | 82.72% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | + | 0.5502 | 55.02% |
| Skin irritation | - | 0.5599 | 55.99% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5222 | 52.22% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | + | 0.5913 | 59.13% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4502 | 45.02% |
| Acute Oral Toxicity (c) | III | 0.6440 | 64.40% |
| Estrogen receptor binding | - | 0.6995 | 69.95% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.6597 | 65.97% |
| Aromatase binding | + | 0.6284 | 62.84% |
| PPAR gamma | - | 0.5894 | 58.94% |
| Honey bee toxicity | - | 0.8713 | 87.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.89% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.66% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.96% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.92% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.43% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.28% | 98.35% |
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 | 163192321 |
| LOTUS | LTS0045327 |
| wikiData | Q105285414 |