[(6R,8R,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidene-2-oxospiro[5.5]undec-3-en-11-yl] acetate
| Internal ID | d6cf481e-1d6c-4e06-84b7-f4c6766043b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | [(6R,8R,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidene-2-oxospiro[5.5]undec-3-en-11-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(CC12C(=C)C(=O)C=CC2(C)C)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@]12C(=C)C(=O)C=CC2(C)C)Br)(C)Cl |
| InChI | InChI=1S/C17H22BrClO3/c1-10-12(21)6-7-15(3,4)17(10)8-13(18)16(5,19)9-14(17)22-11(2)20/h6-7,13-14H,1,8-9H2,2-5H3/t13-,14+,16-,17-/m1/s1 |
| InChI Key | WJPXJFRAAMMVGZ-YALNPMBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22BrClO3 |
| Molecular Weight | 389.70 g/mol |
| Exact Mass | 388.04408 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(6R,8R,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidene-2-oxospiro[5.5]undec-3-en-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4919b500-861f-11ee-a1e2-7308cf065628.jpg "2D Structure of [(6R,8R,9R,11S)-8-bromo-9-chloro-5,5,9-trimethyl-1-methylidene-2-oxospiro[5.5]undec-3-en-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.5407 | 54.07% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7378 | 73.78% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8923 | 89.23% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7812 | 78.12% |
| P-glycoprotein inhibitior | - | 0.8123 | 81.23% |
| P-glycoprotein substrate | - | 0.8683 | 86.83% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8824 | 88.24% |
| CYP3A4 inhibition | + | 0.5937 | 59.37% |
| CYP2C9 inhibition | - | 0.6576 | 65.76% |
| CYP2C19 inhibition | - | 0.6824 | 68.24% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.8610 | 86.10% |
| CYP2C8 inhibition | - | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6374 | 63.74% |
| Carcinogenicity (trinary) | Non-required | 0.4493 | 44.93% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.6138 | 61.38% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4597 | 45.97% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5666 | 56.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7972 | 79.72% |
| Acute Oral Toxicity (c) | III | 0.6964 | 69.64% |
| Estrogen receptor binding | - | 0.4766 | 47.66% |
| Androgen receptor binding | - | 0.5517 | 55.17% |
| Thyroid receptor binding | - | 0.4945 | 49.45% |
| Glucocorticoid receptor binding | - | 0.4783 | 47.83% |
| Aromatase binding | - | 0.4863 | 48.63% |
| PPAR gamma | - | 0.5861 | 58.61% |
| Honey bee toxicity | - | 0.8029 | 80.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5450 | 54.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.36% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.89% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.26% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.84% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.92% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.79% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.28% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.78% | 82.69% |
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 | 21774674 |
| LOTUS | LTS0244590 |
| wikiData | Q105306991 |