(1S,2S,13R)-16-methyl-14-oxa-6-azatetracyclo[8.7.0.01,6.02,13]heptadeca-8,10-dien-15-one
| Internal ID | ad8d351d-5abc-4284-9b64-395c45dc5257 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (1S,2S,13R)-16-methyl-14-oxa-6-azatetracyclo[8.7.0.01,6.02,13]heptadeca-8,10-dien-15-one |
| SMILES (Canonical) | CC1CC23C4CCCN2CC=CC3=CCC4OC1=O |
| SMILES (Isomeric) | CC1C[C@@]23[C@@H]4CCCN2CC=CC3=CC[C@H]4OC1=O |
| InChI | InChI=1S/C16H21NO2/c1-11-10-16-12-4-2-8-17(16)9-3-5-13(16)14(7-6-12)19-15(11)18/h2,4,6,11,13-14H,3,5,7-10H2,1H3/t11?,13-,14-,16-/m1/s1 |
| InChI Key | PCWKWZIZUOTFFN-IIIYTMRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21NO2 |
| Molecular Weight | 259.34 g/mol |
| Exact Mass | 259.157228913 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2S,13R)-16-methyl-14-oxa-6-azatetracyclo[8.7.0.01,6.02,13]heptadeca-8,10-dien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s13r-16-methyl-14-oxa-6-azatetracyclo8700160213heptadeca-810-dien-15-one.jpg "2D Structure of (1S,2S,13R)-16-methyl-14-oxa-6-azatetracyclo[8.7.0.01,6.02,13]heptadeca-8,10-dien-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | + | 0.8711 | 87.11% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5969 | 59.69% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5647 | 56.47% |
| P-glycoprotein inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein substrate | - | 0.6700 | 67.00% |
| CYP3A4 substrate | + | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7508 | 75.08% |
| CYP3A4 inhibition | - | 0.7348 | 73.48% |
| CYP2C9 inhibition | - | 0.8882 | 88.82% |
| CYP2C19 inhibition | - | 0.8065 | 80.65% |
| CYP2D6 inhibition | - | 0.8873 | 88.73% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | - | 0.8571 | 85.71% |
| CYP inhibitory promiscuity | - | 0.9222 | 92.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4250 | 42.50% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.7215 | 72.15% |
| Skin corrosion | - | 0.8888 | 88.88% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3642 | 36.42% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.7439 | 74.39% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5888 | 58.88% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | - | 0.7526 | 75.26% |
| Androgen receptor binding | + | 0.5383 | 53.83% |
| Thyroid receptor binding | - | 0.6586 | 65.86% |
| Glucocorticoid receptor binding | + | 0.5380 | 53.80% |
| Aromatase binding | - | 0.6451 | 64.51% |
| PPAR gamma | - | 0.6697 | 66.97% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.6757 | 67.57% |
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 | 95.41% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.45% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.12% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.22% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.01% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.83% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.39% | 90.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.77% | 93.04% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.37% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12182230 |
| LOTUS | LTS0185272 |
| wikiData | Q105206107 |