Furocaespitanelactol
| Internal ID | e1ed0129-650f-46a7-9a0c-2832094db419 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | (5S)-4-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-5-hydroxy-5-methylfuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16BrClO3/c1-11(14)4-3-7(5-9(11)13)8-6-10(15)17-12(8,2)16/h6-7,9,16H,3-5H2,1-2H3/t7-,9-,11-,12+/m1/s1 |
| InChI Key | ARPGIRZFNMNODV-QNKRVWAESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16BrClO3 |
| Molecular Weight | 323.61 g/mol |
| Exact Mass | 321.99713 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (5S)-4-((1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl)-5-hydroxy-5-methylfuran-2-one |
| (5S)-4-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-5-hydroxy-5-methylfuran-2-one |
| RefChem:141823 |
| CHEMBL1076862 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6406 | 64.06% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7142 | 71.42% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9312 | 93.12% |
| P-glycoprotein inhibitior | - | 0.9467 | 94.67% |
| P-glycoprotein substrate | - | 0.8879 | 88.79% |
| CYP3A4 substrate | + | 0.6310 | 63.10% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.8786 | 87.86% |
| CYP2C9 inhibition | - | 0.6922 | 69.22% |
| CYP2C19 inhibition | - | 0.7576 | 75.76% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.6680 | 66.80% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.7141 | 71.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7636 | 76.36% |
| Carcinogenicity (trinary) | Danger | 0.4092 | 40.92% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.9952 | 99.52% |
| Skin irritation | - | 0.6046 | 60.46% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.6724 | 67.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7118 | 71.18% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7219 | 72.19% |
| skin sensitisation | - | 0.7133 | 71.33% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6835 | 68.35% |
| Acute Oral Toxicity (c) | III | 0.5342 | 53.42% |
| Estrogen receptor binding | + | 0.5917 | 59.17% |
| Androgen receptor binding | - | 0.5639 | 56.39% |
| Thyroid receptor binding | + | 0.7078 | 70.78% |
| Glucocorticoid receptor binding | + | 0.5962 | 59.62% |
| Aromatase binding | - | 0.5943 | 59.43% |
| PPAR gamma | - | 0.5260 | 52.60% |
| Honey bee toxicity | - | 0.8777 | 87.77% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.93% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.52% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.50% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.50% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.18% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.55% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.14% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.13% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.52% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
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 | 46881072 |
| LOTUS | LTS0050076 |
| wikiData | Q104917476 |