(5S)-5-Hydroxyacetylcaespitol
| Internal ID | 876fb822-1dc5-4985-915f-0a3316053622 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | [(2S,3S,5S)-5-bromo-2-[(1S,2S,4R,5R)-5-bromo-4-chloro-2-hydroxy-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(OC1(C)C2CC(C(CC2O)(C)Cl)Br)(C)C)Br |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H](C(O[C@@]1(C)[C@H]2C[C@H]([C@](C[C@@H]2O)(C)Cl)Br)(C)C)Br |
| InChI | InChI=1S/C17H27Br2ClO4/c1-9(21)23-14-7-12(18)15(2,3)24-17(14,5)10-6-13(19)16(4,20)8-11(10)22/h10-14,22H,6-8H2,1-5H3/t10-,11-,12-,13+,14-,16+,17-/m0/s1 |
| InChI Key | ATUFLYZIGVYGQQ-NCIZBFQTSA-N |
| Popularity | 1 reference 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 |
| CHEMBL1087145 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.5564 | 55.64% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9065 | 90.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8697 | 86.97% |
| P-glycoprotein inhibitior | - | 0.7392 | 73.92% |
| P-glycoprotein substrate | - | 0.8293 | 82.93% |
| CYP3A4 substrate | + | 0.6819 | 68.19% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.8788 | 87.88% |
| CYP2C9 inhibition | - | 0.7514 | 75.14% |
| CYP2C19 inhibition | - | 0.7888 | 78.88% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8951 | 89.51% |
| CYP2C8 inhibition | - | 0.6952 | 69.52% |
| CYP inhibitory promiscuity | - | 0.9417 | 94.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7997 | 79.97% |
| Carcinogenicity (trinary) | Non-required | 0.4765 | 47.65% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9733 | 97.33% |
| Skin irritation | - | 0.7015 | 70.15% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6074 | 60.74% |
| skin sensitisation | - | 0.7822 | 78.22% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.5592 | 55.92% |
| Estrogen receptor binding | + | 0.8573 | 85.73% |
| Androgen receptor binding | - | 0.5794 | 57.94% |
| Thyroid receptor binding | + | 0.7543 | 75.43% |
| Glucocorticoid receptor binding | + | 0.7314 | 73.14% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | + | 0.6699 | 66.99% |
| Honey bee toxicity | - | 0.5193 | 51.93% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5845 | 58.45% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 98.25% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.55% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.90% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.26% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.19% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46881025 |
| LOTUS | LTS0248841 |
| wikiData | Q104918701 |