(2S,10R,12S)-2,11,12-trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one
| Internal ID | 38fb086b-b245-454e-8111-e466872bb13d |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines |
| IUPAC Name | (2S,10R,12S)-2,11,12-trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one |
| SMILES (Canonical) | CC1C2(C3C(C(O1)O2)(C4=C(O3)NC=C(C4=O)C5=CC=CC=C5)C)C |
| SMILES (Isomeric) | C[C@H]1C2([C@H]3[C@@](C(O1)O2)(C4=C(O3)NC=C(C4=O)C5=CC=CC=C5)C)C |
| InChI | InChI=1S/C19H19NO4/c1-10-19(3)16-18(2,17(22-10)24-19)13-14(21)12(9-20-15(13)23-16)11-7-5-4-6-8-11/h4-10,16-17H,1-3H3,(H,20,21)/t10-,16+,17?,18-,19?/m0/s1 |
| InChI Key | CDIRTKSHNLUOTQ-CECANDLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H19NO4 |
| Molecular Weight | 325.40 g/mol |
| Exact Mass | 325.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,10R,12S)-2,11,12-trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1e19640-876f-11ee-a153-bb5d11fe8f80.jpg "2D Structure of (2S,10R,12S)-2,11,12-trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7096 | 70.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6111 | 61.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6600 | 66.00% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6678 | 66.78% |
| CYP3A4 substrate | + | 0.6039 | 60.39% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | + | 0.5057 | 50.57% |
| CYP2C9 inhibition | - | 0.7152 | 71.52% |
| CYP2C19 inhibition | - | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | + | 0.6497 | 64.97% |
| CYP2C8 inhibition | - | 0.6854 | 68.54% |
| CYP inhibitory promiscuity | + | 0.5429 | 54.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4209 | 42.09% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8004 | 80.04% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4838 | 48.38% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5420 | 54.20% |
| Acute Oral Toxicity (c) | III | 0.4662 | 46.62% |
| Estrogen receptor binding | + | 0.9195 | 91.95% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | + | 0.8358 | 83.58% |
| Glucocorticoid receptor binding | + | 0.6692 | 66.92% |
| Aromatase binding | + | 0.8255 | 82.55% |
| PPAR gamma | + | 0.6970 | 69.70% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8333 | 83.33% |
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 | 96.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.59% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.05% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.10% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.00% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.97% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.28% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.20% | 96.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.15% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.48% | 97.09% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.01% | 95.48% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.56% | 93.03% |
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 | 16728347 |
| LOTUS | LTS0254538 |
| wikiData | Q105102289 |