(1R,2R,4R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-4-ol
| Internal ID | e213da6c-bba6-4c4e-86e2-1f4027848992 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2R,4R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-4-ol |
| SMILES (Canonical) | CC1CC2CC=C3CCCN4C3(C1)C2CC(C4)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]2CC=C3CCCN4[C@]3(C1)[C@@H]2C[C@H](C4)O |
| InChI | InChI=1S/C16H25NO/c1-11-7-12-4-5-13-3-2-6-17-10-14(18)8-15(12)16(13,17)9-11/h5,11-12,14-15,18H,2-4,6-10H2,1H3/t11-,12-,14-,15-,16+/m1/s1 |
| InChI Key | KCKLHLLZWDNDOH-JLHFOLKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25NO |
| Molecular Weight | 247.38 g/mol |
| Exact Mass | 247.193614421 g/mol |
| Topological Polar Surface Area (TPSA) | 23.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r2r4r13s15r-15-methyl-6-azatetracyclo8600160213hexadec-10-en-4-ol.jpg "2D Structure of (1R,2R,4R,13S,15R)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.8333 | 83.33% |
| Blood Brain Barrier | + | 0.8449 | 84.49% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4281 | 42.81% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.9335 | 93.35% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.9205 | 92.05% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7776 | 77.76% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.5187 | 51.87% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5425 | 54.25% |
| CYP3A4 inhibition | - | 0.8797 | 87.97% |
| CYP2C9 inhibition | - | 0.8799 | 87.99% |
| CYP2C19 inhibition | - | 0.8479 | 84.79% |
| CYP2D6 inhibition | + | 0.5873 | 58.73% |
| CYP1A2 inhibition | - | 0.9034 | 90.34% |
| CYP2C8 inhibition | - | 0.9124 | 91.24% |
| CYP inhibitory promiscuity | - | 0.9225 | 92.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.6107 | 61.07% |
| Skin corrosion | - | 0.6228 | 62.28% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5448 | 54.48% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7719 | 77.19% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.6692 | 66.92% |
| Estrogen receptor binding | - | 0.8278 | 82.78% |
| Androgen receptor binding | + | 0.5329 | 53.29% |
| Thyroid receptor binding | - | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | - | 0.6146 | 61.46% |
| Aromatase binding | - | 0.7223 | 72.23% |
| PPAR gamma | - | 0.7912 | 79.12% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8086 | 80.86% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.59% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.25% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.93% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.80% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.65% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.63% | 98.95% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.44% | 91.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.41% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163104692 |
| LOTUS | LTS0171336 |
| wikiData | Q105138799 |