(5S)-5-Acetoxycaespitol
| Internal ID | 96e93010-f679-4f94-a5e3-681a2c6bde18 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [(1S,2S,4R,5R)-4-bromo-2-[(2S,3S,5S)-5-bromo-3-hydroxy-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27Br2ClO4/c1-9(21)23-11-8-16(4,20)13(19)6-10(11)17(5)14(22)7-12(18)15(2,3)24-17/h10-14,22H,6-8H2,1-5H3/t10-,11-,12-,13+,14-,16+,17-/m0/s1 |
| InChI Key | TXUIEJDHDWIUIB-NCIZBFQTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H27Br2ClO4 |
| Molecular Weight | 490.70 g/mol |
| Exact Mass | 489.99441 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL1087144 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.5986 | 59.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6973 | 69.73% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9029 | 90.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8295 | 82.95% |
| P-glycoprotein inhibitior | - | 0.7681 | 76.81% |
| P-glycoprotein substrate | - | 0.8141 | 81.41% |
| CYP3A4 substrate | + | 0.6973 | 69.73% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.8170 | 81.70% |
| CYP2C9 inhibition | - | 0.7496 | 74.96% |
| CYP2C19 inhibition | - | 0.7491 | 74.91% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8787 | 87.87% |
| CYP2C8 inhibition | - | 0.7423 | 74.23% |
| CYP inhibitory promiscuity | - | 0.9003 | 90.03% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.7997 | 79.97% |
| Carcinogenicity (trinary) | Non-required | 0.4604 | 46.04% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | - | 0.6688 | 66.88% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5350 | 53.50% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.7873 | 78.73% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8075 | 80.75% |
| Acute Oral Toxicity (c) | III | 0.5474 | 54.74% |
| Estrogen receptor binding | + | 0.8112 | 81.12% |
| Androgen receptor binding | - | 0.6280 | 62.80% |
| Thyroid receptor binding | + | 0.7681 | 76.81% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.5721 | 57.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 97.32% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.43% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.60% | 94.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.42% | 95.52% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.69% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.16% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.05% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.82% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.60% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.96% | 91.24% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.54% | 94.00% |
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| PubChem | 46881024 |
| LOTUS | LTS0003671 |
| wikiData | Q105267008 |