N-[(1S,2R,7R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-11-yl]acetamide
| Internal ID | 58495872-bd6a-4caa-9580-c5e2697a05e1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | N-[(1S,2R,7R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-11-yl]acetamide |
| SMILES (Canonical) | CC1CC2CC(=C3CCC(N4C3(C1)C2CCC4)CC(=O)C)NC(=O)C |
| SMILES (Isomeric) | C[C@H]1C[C@@H]2CC(=C3CC[C@@H](N4[C@@]3(C1)[C@@H]2CCC4)CC(=O)C)NC(=O)C |
| InChI | InChI=1S/C21H32N2O2/c1-13-9-16-11-20(22-15(3)25)19-7-6-17(10-14(2)24)23-8-4-5-18(16)21(19,23)12-13/h13,16-18H,4-12H2,1-3H3,(H,22,25)/t13-,16+,17+,18+,21-/m0/s1 |
| InChI Key | DZHPBVDLVMYYEP-WTKVQGEBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32N2O2 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.246378268 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| RefChem:924510 |
| N-((1S,2R,7R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo(8.6.0.01,6.02,13)hexadec-10-en-11-yl)acetamide |
![2D Structure of N-[(1S,2R,7R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-11-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/fd12b2f0-8299-11ee-86f6-3992fca590bb.jpg "2D Structure of N-[(1S,2R,7R,13R,15S)-15-methyl-7-(2-oxopropyl)-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-10-en-11-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.5229 | 52.29% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6919 | 69.19% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | - | 0.6505 | 65.05% |
| P-glycoprotein inhibitior | - | 0.6776 | 67.76% |
| P-glycoprotein substrate | + | 0.6410 | 64.10% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3617 | 36.17% |
| CYP3A4 inhibition | - | 0.7801 | 78.01% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.5776 | 57.76% |
| CYP2D6 inhibition | - | 0.8579 | 85.79% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | - | 0.7664 | 76.64% |
| CYP inhibitory promiscuity | + | 0.5321 | 53.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | - | 0.7748 | 77.48% |
| Skin corrosion | - | 0.8974 | 89.74% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6973 | 69.73% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5085 | 50.85% |
| Acute Oral Toxicity (c) | III | 0.6160 | 61.60% |
| Estrogen receptor binding | + | 0.6722 | 67.22% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.5389 | 53.89% |
| Glucocorticoid receptor binding | + | 0.6456 | 64.56% |
| Aromatase binding | + | 0.6248 | 62.48% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7322 | 73.22% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.54% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.66% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.58% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.37% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.23% | 93.04% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.14% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.92% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.79% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.13% | 91.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.80% | 96.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.47% | 98.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.82% | 95.62% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.79% | 95.27% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.38% | 100.00% |
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 | 101476300 |
| LOTUS | LTS0003511 |
| wikiData | Q104991800 |