(2S,3R,4R)-4-(chloromethyl)-3,4-dihydroxy-2-methoxy-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
| Internal ID | f0f5a4ad-3085-4a8f-9b04-747511f68bcc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives |
| IUPAC Name | (2S,3R,4R)-4-(chloromethyl)-3,4-dihydroxy-2-methoxy-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one |
| SMILES (Canonical) | CC(=CCC1C(O1)(C)C2(C(C(=O)CCC2(CCl)O)OC)O)C |
| SMILES (Isomeric) | CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(CCl)O)OC)O)C |
| InChI | InChI=1S/C16H25ClO5/c1-10(2)5-6-12-14(3,22-12)16(20)13(21-4)11(18)7-8-15(16,19)9-17/h5,12-13,19-20H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1 |
| InChI Key | NZVBMSJIHBRYNA-OWYFMNJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H25ClO5 |
| Molecular Weight | 332.80 g/mol |
| Exact Mass | 332.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 79.30 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R)-4-(chloromethyl)-3,4-dihydroxy-2-methoxy-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/d3011b50-8566-11ee-bb84-81749a7b2f44.jpg "2D Structure of (2S,3R,4R)-4-(chloromethyl)-3,4-dihydroxy-2-methoxy-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9641 | 96.41% |
| Caco-2 | + | 0.6146 | 61.46% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8437 | 84.37% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | - | 0.5450 | 54.50% |
| P-glycoprotein inhibitior | - | 0.7767 | 77.67% |
| P-glycoprotein substrate | - | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.6511 | 65.11% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.8155 | 81.55% |
| CYP2C9 inhibition | - | 0.7066 | 70.66% |
| CYP2C19 inhibition | - | 0.6528 | 65.28% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | - | 0.7689 | 76.89% |
| CYP inhibitory promiscuity | - | 0.9077 | 90.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8625 | 86.25% |
| Carcinogenicity (trinary) | Non-required | 0.5881 | 58.81% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.6882 | 68.82% |
| Skin corrosion | - | 0.9235 | 92.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5596 | 55.96% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6274 | 62.74% |
| skin sensitisation | - | 0.7377 | 73.77% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.5224 | 52.24% |
| Estrogen receptor binding | + | 0.7553 | 75.53% |
| Androgen receptor binding | + | 0.5834 | 58.34% |
| Thyroid receptor binding | + | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | - | 0.4644 | 46.44% |
| Aromatase binding | - | 0.5275 | 52.75% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.6133 | 61.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8767 | 87.67% |
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 | 98.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.29% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.20% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.05% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.65% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.61% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.12% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.06% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.86% | 91.07% |
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 | 155555612 |
| LOTUS | LTS0272063 |
| wikiData | Q105188466 |