4'-Bromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-5,2'-cyclohexane]-1',3-diol
| Internal ID | 311f968c-f533-425d-9f50-1edfb22d26ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 4'-bromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-5,2'-cyclohexane]-1',3-diol |
| SMILES (Canonical) | CC1(C(CC2C(C13CC(C(CC3O)(C)Cl)Br)(O2)C)O)C |
| SMILES (Isomeric) | CC1(C(CC2C(C13CC(C(CC3O)(C)Cl)Br)(O2)C)O)C |
| InChI | InChI=1S/C15H24BrClO3/c1-12(2)9(18)5-11-14(4,20-11)15(12)6-8(16)13(3,17)7-10(15)19/h8-11,18-19H,5-7H2,1-4H3 |
| InChI Key | FDSHBAAWEKXEPR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24BrClO3 |
| Molecular Weight | 367.70 g/mol |
| Exact Mass | 366.05973 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4'-Bromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-5,2'-cyclohexane]-1',3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-bromo-5-chloro-4456-tetramethylspiro7-oxabicyclo410heptane-52-cyclohexane-13-diol.jpg "2D Structure of 4'-Bromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-5,2'-cyclohexane]-1',3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4944 | 49.44% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8168 | 81.68% |
| P-glycoprotein inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein substrate | - | 0.8690 | 86.90% |
| CYP3A4 substrate | + | 0.6180 | 61.80% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.7486 | 74.86% |
| CYP3A4 inhibition | - | 0.8214 | 82.14% |
| CYP2C9 inhibition | - | 0.6328 | 63.28% |
| CYP2C19 inhibition | - | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.8091 | 80.91% |
| CYP2C8 inhibition | - | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.8522 | 85.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7685 | 76.85% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8782 | 87.82% |
| Skin irritation | - | 0.6767 | 67.67% |
| Skin corrosion | - | 0.9059 | 90.59% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6950 | 69.50% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.7123 | 71.23% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7391 | 73.91% |
| Acute Oral Toxicity (c) | III | 0.5014 | 50.14% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | + | 0.5492 | 54.92% |
| Thyroid receptor binding | + | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | + | 0.6103 | 61.03% |
| Aromatase binding | + | 0.6653 | 66.53% |
| PPAR gamma | - | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.5914 | 59.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 95.39% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.53% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.01% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.88% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.68% | 96.77% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.31% | 85.11% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 88.13% | 95.27% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.57% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.26% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.89% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.26% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.07% | 100.00% |
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 | 14108792 |
| LOTUS | LTS0255703 |
| wikiData | Q104993763 |