8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol
| Internal ID | 6b743399-f0a4-475e-96d2-5140c0d866d1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 8-[5-(2-chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33ClN2O2/c1-19(2,23)16-10-13-22(5,27-16)15-9-11-20(3,24-6)14-8-12-21(4,25-7)18(26)17(14)15/h14-18,26H,8-13H2,1-5H3 |
| InChI Key | MBCWSLOLPOHUPJ-UHFFFAOYSA-N |
| Popularity | 2 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 | 3.00 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7ccf4c70-850a-11ee-8bc1-ebe2f6b76d6a.jpg "2D Structure of 8-[5-(2-Chloropropan-2-yl)-2-methyloxolan-2-yl]-2,5-diisocyano-2,5-dimethyl-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.5520 | 55.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5705 | 57.05% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7390 | 73.90% |
| P-glycoprotein inhibitior | - | 0.6526 | 65.26% |
| P-glycoprotein substrate | - | 0.8427 | 84.27% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | - | 0.7135 | 71.35% |
| CYP2C19 inhibition | - | 0.5282 | 52.82% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | - | 0.7755 | 77.55% |
| CYP2C8 inhibition | - | 0.6196 | 61.96% |
| CYP inhibitory promiscuity | - | 0.5442 | 54.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.8683 | 86.83% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4729 | 47.29% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6314 | 63.14% |
| Acute Oral Toxicity (c) | III | 0.5732 | 57.32% |
| Estrogen receptor binding | + | 0.7507 | 75.07% |
| Androgen receptor binding | + | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.6525 | 65.25% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | + | 0.7019 | 70.19% |
| PPAR gamma | + | 0.5467 | 54.67% |
| Honey bee toxicity | - | 0.8324 | 83.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9307 | 93.07% |
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 | 95.85% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 95.68% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.19% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.57% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.53% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.40% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.94% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.38% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.27% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.10% | 95.93% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.62% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.14% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.46% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.13% | 97.79% |
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 | 73821774 |
| LOTUS | LTS0177777 |
| wikiData | Q104402909 |