(1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione
| Internal ID | 16238e2a-d98e-4018-92e4-985ec7d03e5a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione |
| SMILES (Canonical) | CC1=CC(=O)CC(=C)CCC2CCC3=C(C2(C)C)C(C1)N(C3=O)CCC4=CC=CC=C4 |
| SMILES (Isomeric) | C/C/1=C\C(=O)CC(=C)CC[C@H]2CCC3=C(C2(C)C)[C@H](C1)N(C3=O)CCC4=CC=CC=C4 |
| InChI | InChI=1S/C28H35NO2/c1-19-10-11-22-12-13-24-26(28(22,3)4)25(18-20(2)17-23(30)16-19)29(27(24)31)15-14-21-8-6-5-7-9-21/h5-9,17,22,25H,1,10-16,18H2,2-4H3/b20-17+/t22-,25-/m0/s1 |
| InChI Key | PHUAYLJMFGOQPC-CIQIACKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H35NO2 |
| Molecular Weight | 417.60 g/mol |
| Exact Mass | 417.266779359 g/mol |
| Topological Polar Surface Area (TPSA) | 37.40 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d32aa2f0-7f22-11ee-bbb6-59bdc9b18817.jpg "2D Structure of (1S,3E,10S)-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-diene-5,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5686 | 56.86% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8393 | 83.93% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5322 | 53.22% |
| BSEP inhibitior | + | 0.9616 | 96.16% |
| P-glycoprotein inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein substrate | - | 0.5462 | 54.62% |
| CYP3A4 substrate | + | 0.6725 | 67.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8870 | 88.70% |
| CYP3A4 inhibition | + | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.5822 | 58.22% |
| CYP2C19 inhibition | + | 0.5693 | 56.93% |
| CYP2D6 inhibition | - | 0.7996 | 79.96% |
| CYP1A2 inhibition | - | 0.5588 | 55.88% |
| CYP2C8 inhibition | + | 0.4820 | 48.20% |
| CYP inhibitory promiscuity | + | 0.6844 | 68.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5373 | 53.73% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9693 | 96.93% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.8345 | 83.45% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8997 | 89.97% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6642 | 66.42% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8585 | 85.85% |
| Acute Oral Toxicity (c) | III | 0.6706 | 67.06% |
| Estrogen receptor binding | + | 0.6833 | 68.33% |
| Androgen receptor binding | + | 0.7181 | 71.81% |
| Thyroid receptor binding | - | 0.6236 | 62.36% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.5274 | 52.74% |
| PPAR gamma | + | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.7606 | 76.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 93.50% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.97% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.74% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.31% | 94.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.15% | 92.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.56% | 93.99% |
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 | 163185665 |
| LOTUS | LTS0050206 |
| wikiData | Q105209219 |