NCGC00380429-01_C17H22O4_3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid
| Internal ID | 0d3b7f5e-a049-4e2d-b8c3-22e6ff2401c7 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 3-(5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O4/c1-15(5-4-13(19)20)12(18)3-6-17-8-10-7-11(14(15)17)21-16(10,2)9-17/h3,6,10-11,14H,4-5,7-9H2,1-2H3,(H,19,20) |
| InChI Key | RQCNJFMDDXEKEP-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| NCGC00380429-01 |
| NCGC00380429-01_C17H22O4_3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid |
![2D Structure of NCGC00380429-01_C17H22O4_3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/75aeb500-8445-11ee-a4b7-0ff1f77816dc.jpg "2D Structure of NCGC00380429-01_C17H22O4_3-(5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1~7,10~.0~1,6~]tridec-2-en-5-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.7587 | 75.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7622 | 76.22% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7099 | 70.99% |
| BSEP inhibitior | - | 0.8953 | 89.53% |
| P-glycoprotein inhibitior | - | 0.8542 | 85.42% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | + | 0.5866 | 58.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.9518 | 95.18% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9141 | 91.41% |
| CYP2C8 inhibition | - | 0.7678 | 76.78% |
| CYP inhibitory promiscuity | - | 0.9749 | 97.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | + | 0.5166 | 51.66% |
| Skin corrosion | - | 0.8584 | 85.84% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6557 | 65.57% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6089 | 60.89% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8230 | 82.30% |
| Acute Oral Toxicity (c) | III | 0.5007 | 50.07% |
| Estrogen receptor binding | - | 0.4928 | 49.28% |
| Androgen receptor binding | + | 0.5830 | 58.30% |
| Thyroid receptor binding | + | 0.6650 | 66.50% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.5421 | 54.21% |
| PPAR gamma | - | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.52% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.46% | 86.33% |
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 | 73175183 |
| LOTUS | LTS0040224 |
| wikiData | Q104196845 |