(1R,2R,5S,8S)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ol
| Internal ID | d376df25-73ed-4113-ba28-4c6594c18350 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,2R,5S,8S)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33ClN2O2/c1-19(2)16(23)10-13-22(5,27-19)20(3)11-9-15(24-6)14-8-12-21(4,26)18(25-7)17(14)20/h14-18,26H,8-13H2,1-5H3/t14?,15-,16+,17?,18+,20-,21+,22+/m0/s1 |
| InChI Key | UEYQPHZUXMNYDW-VHKAXYKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33ClN2O2 |
| Molecular Weight | 393.00 g/mol |
| Exact Mass | 392.2230560 g/mol |
| Topological Polar Surface Area (TPSA) | 38.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5S,8S)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/34f73400-8544-11ee-8b56-e7a881c6a7ad.jpg "2D Structure of (1R,2R,5S,8S)-8-[(2R,5R)-5-chloro-2,6,6-trimethyloxan-2-yl]-1,5-diisocyano-2,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.5080 | 50.80% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4947 | 49.47% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8304 | 83.04% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5779 | 57.79% |
| P-glycoprotein inhibitior | - | 0.7080 | 70.80% |
| P-glycoprotein substrate | - | 0.7660 | 76.60% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.5883 | 58.83% |
| CYP2D6 substrate | - | 0.8215 | 82.15% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.6181 | 61.81% |
| CYP2D6 inhibition | - | 0.8525 | 85.25% |
| CYP1A2 inhibition | - | 0.8130 | 81.30% |
| CYP2C8 inhibition | + | 0.6434 | 64.34% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6157 | 61.57% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.8816 | 88.16% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5779 | 57.79% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8738 | 87.38% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.7342 | 73.42% |
| Thyroid receptor binding | + | 0.7419 | 74.19% |
| Glucocorticoid receptor binding | + | 0.7747 | 77.47% |
| Aromatase binding | + | 0.8163 | 81.63% |
| PPAR gamma | + | 0.6277 | 62.77% |
| Honey bee toxicity | - | 0.6823 | 68.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8225 | 82.25% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.26% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.81% | 89.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.86% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.26% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.83% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.36% | 95.38% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.19% | 95.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.15% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.14% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.52% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186867 |
| LOTUS | LTS0247197 |
| wikiData | Q105271210 |