(1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one
| Internal ID | f8612a27-f5fe-44d6-a0a7-0566d3636f04 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO2/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/h5-9,17,22-23,25,30H,1,10-16,18H2,2-4H3/b20-17+/t22-,23+,25-/m0/s1 |
| InChI Key | WKVRSJMJFGOQJH-RMYFHRDXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37NO2 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca525d90-80ba-11ee-8f0f-37b42120a1f8.jpg "2D Structure of (1S,3E,5R,10S)-5-hydroxy-3,17,17-trimethyl-7-methylidene-15-(2-phenylethyl)-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.5166 | 51.66% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5513 | 55.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5822 | 58.22% |
| BSEP inhibitior | + | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | + | 0.8345 | 83.45% |
| P-glycoprotein substrate | - | 0.5129 | 51.29% |
| CYP3A4 substrate | + | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8500 | 85.00% |
| CYP3A4 inhibition | + | 0.6612 | 66.12% |
| CYP2C9 inhibition | - | 0.7312 | 73.12% |
| CYP2C19 inhibition | - | 0.5367 | 53.67% |
| CYP2D6 inhibition | - | 0.7483 | 74.83% |
| CYP1A2 inhibition | - | 0.7102 | 71.02% |
| CYP2C8 inhibition | - | 0.6542 | 65.42% |
| CYP inhibitory promiscuity | + | 0.5365 | 53.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5480 | 54.80% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7447 | 74.47% |
| Skin corrosion | - | 0.8645 | 86.45% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8410 | 84.10% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5767 | 57.67% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8254 | 82.54% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | - | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | + | 0.6703 | 67.03% |
| Aromatase binding | + | 0.5641 | 56.41% |
| PPAR gamma | + | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.7821 | 78.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 98.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.19% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.97% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.28% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.42% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.18% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.07% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.79% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.57% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.86% | 97.05% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.71% | 94.62% |
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 | 163188523 |
| LOTUS | LTS0032987 |
| wikiData | Q105307739 |