(1R,9S,10R,13S,14R,16S)-14-methyl-11-oxa-5-azapentacyclo[7.4.3.110,13.01,16.05,16]heptadec-3-ene-2,12-dione
| Internal ID | 5f45a237-d173-4652-a028-07907377ab9e |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (1R,9S,10R,13S,14R,16S)-14-methyl-11-oxa-5-azapentacyclo[7.4.3.110,13.01,16.05,16]heptadec-3-ene-2,12-dione |
| SMILES (Canonical) | CC1CC23C14C5CC(C2CCCN3C=CC4=O)OC5=O |
| SMILES (Isomeric) | C[C@@H]1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C=CC4=O)OC5=O |
| InChI | InChI=1S/C16H19NO3/c1-9-8-15-10-3-2-5-17(15)6-4-13(18)16(9,15)11-7-12(10)20-14(11)19/h4,6,9-12H,2-3,5,7-8H2,1H3/t9-,10-,11-,12-,15+,16+/m1/s1 |
| InChI Key | GBFAZBCNZLUZBE-GRUDOPTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H19NO3 |
| Molecular Weight | 273.33 g/mol |
| Exact Mass | 273.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,9S,10R,13S,14R,16S)-14-methyl-11-oxa-5-azapentacyclo[7.4.3.110,13.01,16.05,16]heptadec-3-ene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38696ae0-8674-11ee-b659-7bd011c027c3.jpg "2D Structure of (1R,9S,10R,13S,14R,16S)-14-methyl-11-oxa-5-azapentacyclo[7.4.3.110,13.01,16.05,16]heptadec-3-ene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.7634 | 76.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6272 | 62.72% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7743 | 77.43% |
| P-glycoprotein inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein substrate | - | 0.5629 | 56.29% |
| CYP3A4 substrate | + | 0.6214 | 62.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.8251 | 82.51% |
| CYP2C9 inhibition | - | 0.8796 | 87.96% |
| CYP2C19 inhibition | - | 0.7739 | 77.39% |
| CYP2D6 inhibition | - | 0.9027 | 90.27% |
| CYP1A2 inhibition | - | 0.7480 | 74.80% |
| CYP2C8 inhibition | - | 0.9200 | 92.00% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9763 | 97.63% |
| Skin irritation | - | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4277 | 42.77% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8191 | 81.91% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5464 | 54.64% |
| Acute Oral Toxicity (c) | III | 0.7184 | 71.84% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6252 | 62.52% |
| Thyroid receptor binding | - | 0.5534 | 55.34% |
| Glucocorticoid receptor binding | - | 0.4666 | 46.66% |
| Aromatase binding | - | 0.6627 | 66.27% |
| PPAR gamma | - | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8242 | 82.42% |
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 | 96.17% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.90% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.61% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.43% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.79% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.71% | 99.29% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.68% | 99.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.36% | 94.66% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.37% | 90.24% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.20% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 82.05% | 96.01% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.15% | 98.33% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.05% | 94.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162852321 |
| LOTUS | LTS0199700 |
| wikiData | Q105005815 |