7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-ol
| Internal ID | c5989bd2-a12c-4e13-9f73-0fca04d33559 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
| IUPAC Name | 7-ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO/c1-4-23-12-20(3)7-5-8-22-16(20)11-15(18(22)23)21-9-6-14(10-17(21)22)13(2)19(21)24/h14-19,24H,2,4-12H2,1,3H3 |
| InChI Key | QSAPLIGJBVHCND-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H33NO |
| Molecular Weight | 327.50 g/mol |
| Exact Mass | 327.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7-ethyl-5-methyl-12-methylidene-7-azahexacyclo76221013018051601015nonadecan-11-ol.jpg "2D Structure of 7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | + | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4708 | 47.08% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6265 | 62.65% |
| P-glycoprotein inhibitior | - | 0.8625 | 86.25% |
| P-glycoprotein substrate | - | 0.6054 | 60.54% |
| CYP3A4 substrate | + | 0.6046 | 60.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5168 | 51.68% |
| CYP3A4 inhibition | - | 0.6639 | 66.39% |
| CYP2C9 inhibition | - | 0.8202 | 82.02% |
| CYP2C19 inhibition | - | 0.8654 | 86.54% |
| CYP2D6 inhibition | - | 0.6228 | 62.28% |
| CYP1A2 inhibition | - | 0.7686 | 76.86% |
| CYP2C8 inhibition | + | 0.4448 | 44.48% |
| CYP inhibitory promiscuity | - | 0.7582 | 75.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8243 | 82.43% |
| Skin irritation | - | 0.7160 | 71.60% |
| Skin corrosion | - | 0.8346 | 83.46% |
| Ames mutagenesis | - | 0.6028 | 60.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7648 | 76.48% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.7928 | 79.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8686 | 86.86% |
| Acute Oral Toxicity (c) | III | 0.5328 | 53.28% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.7459 | 74.59% |
| Glucocorticoid receptor binding | + | 0.8339 | 83.39% |
| Aromatase binding | + | 0.5957 | 59.57% |
| PPAR gamma | - | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 98.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.70% | 90.17% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.85% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.71% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.16% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.93% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.99% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.01% | 82.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.69% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.55% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.42% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.42% | 98.10% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.34% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.27% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.24% | 95.51% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.10% | 96.06% |
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 | 163105727 |
| LOTUS | LTS0120836 |
| wikiData | Q105226830 |