[(2S,3R,5R)-5-bromo-2-[(1S,2S,4S,5S)-5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate
| Internal ID | aeeda329-c7ec-47ed-a3b4-0c9cd38d540d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | [(2S,3R,5R)-5-bromo-2-[(1S,2S,4S,5S)-5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(OC1(C)C2(CC(C(CC2O)(C)Cl)Br)O)(C)C)Br |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@H](C(O[C@]1(C)[C@@]2(C[C@@H]([C@@](C[C@@H]2O)(C)Cl)Br)O)(C)C)Br |
| InChI | InChI=1S/C17H27Br2ClO5/c1-9(21)24-13-6-10(18)14(2,3)25-16(13,5)17(23)7-11(19)15(4,20)8-12(17)22/h10-13,22-23H,6-8H2,1-5H3/t10-,11+,12+,13-,15+,16+,17+/m1/s1 |
| InChI Key | WYLMPPJIVJAKPN-LRZHOFTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27Br2ClO5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 505.98933 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,5R)-5-bromo-2-[(1S,2S,4S,5S)-5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e0c65840-8586-11ee-9ef9-b32d0564748f.jpg "2D Structure of [(2S,3R,5R)-5-bromo-2-[(1S,2S,4S,5S)-5-bromo-4-chloro-1,2-dihydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9387 | 93.87% |
| Caco-2 | - | 0.5562 | 55.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7764 | 77.64% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9004 | 90.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8725 | 87.25% |
| P-glycoprotein inhibitior | - | 0.7813 | 78.13% |
| P-glycoprotein substrate | - | 0.8364 | 83.64% |
| CYP3A4 substrate | + | 0.6609 | 66.09% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.7874 | 78.74% |
| CYP2C19 inhibition | - | 0.7876 | 78.76% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.8643 | 86.43% |
| CYP2C8 inhibition | - | 0.7415 | 74.15% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8097 | 80.97% |
| Carcinogenicity (trinary) | Non-required | 0.4820 | 48.20% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7214 | 72.14% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8086 | 80.86% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | + | 0.9094 | 90.94% |
| Androgen receptor binding | + | 0.5195 | 51.95% |
| Thyroid receptor binding | + | 0.7489 | 74.89% |
| Glucocorticoid receptor binding | + | 0.8017 | 80.17% |
| Aromatase binding | + | 0.7761 | 77.61% |
| PPAR gamma | + | 0.6402 | 64.02% |
| Honey bee toxicity | - | 0.6440 | 64.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6145 | 61.45% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 96.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.07% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.81% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.50% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.35% | 91.24% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.65% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.06% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.95% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.84% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.83% | 89.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.83% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.14% | 97.21% |
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 | 131884160 |
| LOTUS | LTS0250645 |
| wikiData | Q105322374 |