(1S,9R,10S,16S)-14-acetyl-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one
| Internal ID | 6ef8827e-885e-4af1-ab57-e2a9bcd27d11 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,9R,10S,16S)-14-acetyl-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26N2O2/c1-11-8-13-9-16-15(5-6-17(22)19-16)18(10-11)14(13)4-3-7-20(18)12(2)21/h11,13-14H,3-10H2,1-2H3,(H,19,22)/t11-,13+,14-,18-/m0/s1 |
| InChI Key | LAOOFUIOMQMEJA-KTMFAHBVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26N2O2 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,9R,10S,16S)-14-acetyl-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s9r10s16s-14-acetyl-16-methyl-614-diazatetracyclo7530110027heptadec-27-en-5-one.jpg "2D Structure of (1S,9R,10S,16S)-14-acetyl-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.7306 | 73.06% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6731 | 67.31% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5421 | 54.21% |
| BSEP inhibitior | - | 0.7710 | 77.10% |
| P-glycoprotein inhibitior | - | 0.7837 | 78.37% |
| P-glycoprotein substrate | + | 0.5064 | 50.64% |
| CYP3A4 substrate | + | 0.6372 | 63.72% |
| CYP2C9 substrate | - | 0.5635 | 56.35% |
| CYP2D6 substrate | - | 0.8180 | 81.80% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.7724 | 77.24% |
| CYP2C19 inhibition | - | 0.7656 | 76.56% |
| CYP2D6 inhibition | - | 0.8726 | 87.26% |
| CYP1A2 inhibition | - | 0.8945 | 89.45% |
| CYP2C8 inhibition | - | 0.8367 | 83.67% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5774 | 57.74% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9893 | 98.93% |
| Skin irritation | - | 0.7659 | 76.59% |
| Skin corrosion | - | 0.8945 | 89.45% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7175 | 71.75% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4708 | 47.08% |
| Acute Oral Toxicity (c) | III | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.6315 | 63.15% |
| Androgen receptor binding | + | 0.6282 | 62.82% |
| Thyroid receptor binding | + | 0.5264 | 52.64% |
| Glucocorticoid receptor binding | + | 0.6280 | 62.80% |
| Aromatase binding | + | 0.5546 | 55.46% |
| PPAR gamma | - | 0.5383 | 53.83% |
| Honey bee toxicity | - | 0.8104 | 81.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8650 | 86.50% |
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 | 98.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.34% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.21% | 95.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.16% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.40% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.15% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.52% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.43% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.39% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.56% | 97.05% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.00% | 96.39% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.37% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.24% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.24% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.82% | 96.43% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.71% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.09% | 82.69% |
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 | 163016284 |
| LOTUS | LTS0266242 |
| wikiData | Q105148801 |