(5S)-5-Acetoxydeoxycaespitol
| Internal ID | fcc93f61-c6de-48eb-8326-efa1a6f71c78 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | [(1S,2S,4R,5R)-4-bromo-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-5-chloro-5-methylcyclohexyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C(CC1C2(CCC(C(O2)(C)C)Br)C)Br)(C)Cl |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@]([C@@H](C[C@@H]1[C@]2(CC[C@@H](C(O2)(C)C)Br)C)Br)(C)Cl |
| InChI | InChI=1S/C17H27Br2ClO3/c1-10(21)22-12-9-16(4,20)14(19)8-11(12)17(5)7-6-13(18)15(2,3)23-17/h11-14H,6-9H2,1-5H3/t11-,12-,13-,14+,16+,17+/m0/s1 |
| InChI Key | FLSDGNYXFPEZAL-WQAPVAGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H27Br2ClO3 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 473.99950 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL1088318 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5399 | 53.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7748 | 77.48% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9501 | 95.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9090 | 90.90% |
| P-glycoprotein inhibitior | - | 0.7045 | 70.45% |
| P-glycoprotein substrate | - | 0.8428 | 84.28% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8679 | 86.79% |
| CYP3A4 inhibition | - | 0.9086 | 90.86% |
| CYP2C9 inhibition | - | 0.5066 | 50.66% |
| CYP2C19 inhibition | - | 0.6535 | 65.35% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8714 | 87.14% |
| CYP2C8 inhibition | - | 0.6916 | 69.16% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7910 | 79.10% |
| Carcinogenicity (trinary) | Non-required | 0.5348 | 53.48% |
| Eye corrosion | - | 0.9672 | 96.72% |
| Eye irritation | - | 0.9522 | 95.22% |
| Skin irritation | - | 0.7017 | 70.17% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5038 | 50.38% |
| skin sensitisation | - | 0.7576 | 75.76% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7975 | 79.75% |
| Acute Oral Toxicity (c) | III | 0.5313 | 53.13% |
| Estrogen receptor binding | + | 0.8429 | 84.29% |
| Androgen receptor binding | - | 0.5926 | 59.26% |
| Thyroid receptor binding | + | 0.7566 | 75.66% |
| Glucocorticoid receptor binding | + | 0.8024 | 80.24% |
| Aromatase binding | + | 0.6206 | 62.06% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6256 | 62.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5645 | 56.45% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.10% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.99% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.41% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.39% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.35% | 96.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.31% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.63% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.30% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.29% | 89.05% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.29% | 95.71% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.35% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.29% | 96.61% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.89% | 95.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.88% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46881054 |
| LOTUS | LTS0163263 |
| wikiData | Q104997446 |