(5S)-5-Acetoxyacetylcaespitol
| Internal ID | a0393b0e-6e14-4639-aba8-1c87c6174aec |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [(2S,3S,5S)-2-[(1S,2S,4R,5R)-2-acetyloxy-5-bromo-4-chloro-4-methylcyclohexyl]-5-bromo-2,6,6-trimethyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29Br2ClO5/c1-10(23)25-13-9-18(5,22)15(21)7-12(13)19(6)16(26-11(2)24)8-14(20)17(3,4)27-19/h12-16H,7-9H2,1-6H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1 |
| InChI Key | OMBBHMVIDWGJKW-NPFZYRJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H29Br2ClO5 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.00498 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL1088317 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.4944 | 49.44% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6799 | 67.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7863 | 78.63% |
| P-glycoprotein inhibitior | - | 0.4741 | 47.41% |
| P-glycoprotein substrate | - | 0.8584 | 85.84% |
| CYP3A4 substrate | + | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.8670 | 86.70% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | - | 0.6563 | 65.63% |
| CYP inhibitory promiscuity | - | 0.8608 | 86.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7897 | 78.97% |
| Carcinogenicity (trinary) | Non-required | 0.4596 | 45.96% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4338 | 43.38% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7773 | 77.73% |
| Acute Oral Toxicity (c) | III | 0.6109 | 61.09% |
| Estrogen receptor binding | + | 0.8733 | 87.33% |
| Androgen receptor binding | - | 0.5882 | 58.82% |
| Thyroid receptor binding | + | 0.7143 | 71.43% |
| Glucocorticoid receptor binding | + | 0.7149 | 71.49% |
| Aromatase binding | + | 0.6612 | 66.12% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.5602 | 56.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 97.79% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.06% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.17% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.21% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.16% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.70% | 85.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.44% | 98.99% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.33% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46881053 |
| LOTUS | LTS0013746 |
| wikiData | Q105194238 |