NCGC00384937-01_C17H22O5_3-(12-Hydroxy-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 | ca1f4510-6151-4fa5-a0c9-3900c355b414 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 3-(12-hydroxy-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/C17H22O5/c1-15(5-4-12(19)20)11(18)3-6-17-8-9-7-10(13(15)17)22-16(9,2)14(17)21/h3,6,9-10,13-14,21H,4-5,7-8H2,1-2H3,(H,19,20) |
| InChI Key | TVMUTJRGKLRTET-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| NCGC00384937-01 |
| NCGC00384937-01_C17H22O5_3-(12-Hydroxy-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 NCGC00384937-01_C17H22O5_3-(12-Hydroxy-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/2023/11/8dcc0740-7fb5-11ee-b794-9b1d96b861dd.jpg "2D Structure of NCGC00384937-01_C17H22O5_3-(12-Hydroxy-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 | + | 0.9487 | 94.87% |
| Caco-2 | + | 0.5869 | 58.69% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.8655 | 86.55% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9103 | 91.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8349 | 83.49% |
| BSEP inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | - | 0.8802 | 88.02% |
| P-glycoprotein substrate | - | 0.6022 | 60.22% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.9339 | 93.39% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8471 | 84.71% |
| CYP2C8 inhibition | - | 0.7748 | 77.48% |
| CYP inhibitory promiscuity | - | 0.9536 | 95.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6168 | 61.68% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9830 | 98.30% |
| Skin irritation | + | 0.5370 | 53.70% |
| Skin corrosion | - | 0.8259 | 82.59% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7551 | 75.51% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5286 | 52.86% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7617 | 76.17% |
| Acute Oral Toxicity (c) | III | 0.4319 | 43.19% |
| Estrogen receptor binding | + | 0.6453 | 64.53% |
| Androgen receptor binding | + | 0.5793 | 57.93% |
| Thyroid receptor binding | + | 0.6883 | 68.83% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | - | 0.4882 | 48.82% |
| PPAR gamma | - | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.9009 | 90.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.35% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.36% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.79% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.91% | 96.61% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.39% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.62% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.01% | 100.00% |
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 | 74959394 |
| LOTUS | LTS0078801 |
| wikiData | Q104197865 |