(3R,3'R,4aR,5R,6R)-8-chloro-6-hydroxy-3'-(hydroxymethyl)-3',4a,5-trimethylspiro[5,6-dihydro-4H-naphthalene-3,2'-oxirane]-2-one
| Internal ID | 566886b9-b90d-4a97-a54c-e6a1fe6633e0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3R,3'R,4aR,5R,6R)-8-chloro-6-hydroxy-3'-(hydroxymethyl)-3',4a,5-trimethylspiro[5,6-dihydro-4H-naphthalene-3,2'-oxirane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19ClO4/c1-8-11(18)5-10(16)9-4-12(19)15(6-13(8,9)2)14(3,7-17)20-15/h4-5,8,11,17-18H,6-7H2,1-3H3/t8-,11-,13+,14+,15-/m0/s1 |
| InChI Key | WERSVGPUGLNWBF-FQWSUXQDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19ClO4 |
| Molecular Weight | 298.76 g/mol |
| Exact Mass | 298.0971868 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3'R,4aR,5R,6R)-8-chloro-6-hydroxy-3'-(hydroxymethyl)-3',4a,5-trimethylspiro[5,6-dihydro-4H-naphthalene-3,2'-oxirane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cbcd0740-81d7-11ee-8493-dfb210c9b475.jpg "2D Structure of (3R,3'R,4aR,5R,6R)-8-chloro-6-hydroxy-3'-(hydroxymethyl)-3',4a,5-trimethylspiro[5,6-dihydro-4H-naphthalene-3,2'-oxirane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.7640 | 76.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7177 | 71.77% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8420 | 84.20% |
| P-glycoprotein inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein substrate | - | 0.7672 | 76.72% |
| CYP3A4 substrate | + | 0.6179 | 61.79% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.7987 | 79.87% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.7957 | 79.57% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | - | 0.7583 | 75.83% |
| CYP2C8 inhibition | - | 0.8341 | 83.41% |
| CYP inhibitory promiscuity | - | 0.7603 | 76.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5049 | 50.49% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | - | 0.5894 | 58.94% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5421 | 54.21% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8201 | 82.01% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.6207 | 62.07% |
| Estrogen receptor binding | - | 0.4845 | 48.45% |
| Androgen receptor binding | + | 0.6730 | 67.30% |
| Thyroid receptor binding | + | 0.7331 | 73.31% |
| Glucocorticoid receptor binding | + | 0.6845 | 68.45% |
| Aromatase binding | + | 0.5919 | 59.19% |
| PPAR gamma | - | 0.4945 | 49.45% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 97.53% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.54% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.98% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.84% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.78% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.41% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.21% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.08% | 86.00% |
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 | 139584573 |
| LOTUS | LTS0185298 |
| wikiData | Q105303431 |