(3S,4R)-4-bromo-5,5-dimethyl-1,9-dimethylidenespiro[5.5]undec-10-en-3-ol
| Internal ID | e4216936-b130-47d5-b5b6-557b7dcc9c80 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (3S,4R)-4-bromo-5,5-dimethyl-1,9-dimethylidenespiro[5.5]undec-10-en-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21BrO/c1-10-5-7-15(8-6-10)11(2)9-12(17)13(16)14(15,3)4/h5,7,12-13,17H,1-2,6,8-9H2,3-4H3/t12-,13-,15?/m0/s1 |
| InChI Key | SMNXRJZEJDBZFT-QNIGDANOSA-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 | 4.00 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3S,4R)-4-bromo-5,5-dimethyl-1,9-dimethylidenespiro[5.5]undec-10-en-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3s4r-4-bromo-55-dimethyl-19-dimethylidenespiro55undec-10-en-3-ol.jpg "2D Structure of (3S,4R)-4-bromo-5,5-dimethyl-1,9-dimethylidenespiro[5.5]undec-10-en-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7737 | 77.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5686 | 56.86% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.8941 | 89.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein inhibitior | - | 0.9479 | 94.79% |
| P-glycoprotein substrate | - | 0.8200 | 82.00% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7789 | 77.89% |
| 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 | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.8223 | 82.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8272 | 82.72% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9650 | 96.50% |
| Eye irritation | - | 0.8779 | 87.79% |
| Skin irritation | - | 0.5599 | 55.99% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6721 | 67.21% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5733 | 57.33% |
| skin sensitisation | + | 0.5913 | 59.13% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | III | 0.6440 | 64.40% |
| Estrogen receptor binding | - | 0.8432 | 84.32% |
| Androgen receptor binding | - | 0.5181 | 51.81% |
| Thyroid receptor binding | - | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | - | 0.4810 | 48.10% |
| Aromatase binding | - | 0.5887 | 58.87% |
| PPAR gamma | - | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.43% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.54% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.20% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23426335 |
| LOTUS | LTS0051711 |
| wikiData | Q105256039 |