Methyl 3-(12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoate
| Internal ID | c8e4843c-ca40-4c2b-8425-a1b3a31b5f45 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | methyl 3-(12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O5/c1-16(6-5-13(20)22-3)12(19)4-7-18-9-10-8-11(14(16)18)23-17(10,2)15(18)21/h4,7,10-11,14-15,21H,5-6,8-9H2,1-3H3 |
| InChI Key | FBBBYTFYYNYGMH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-12-hydroxy-59-dimethyl-4-oxo-8-oxatetracyclo7211710016tridec-2-en-5-ylpropanoate.jpg "2D Structure of Methyl 3-(12-hydroxy-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9546 | 95.46% |
| Caco-2 | + | 0.5856 | 58.56% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | - | 0.3748 | 37.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein substrate | + | 0.5067 | 50.67% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.8002 | 80.02% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.8352 | 83.52% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7526 | 75.26% |
| CYP2C8 inhibition | - | 0.6688 | 66.88% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9888 | 98.88% |
| Skin irritation | - | 0.5875 | 58.75% |
| Skin corrosion | - | 0.8840 | 88.40% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8793 | 87.93% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.4066 | 40.66% |
| Estrogen receptor binding | + | 0.6516 | 65.16% |
| Androgen receptor binding | + | 0.5962 | 59.62% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | - | 0.5394 | 53.94% |
| PPAR gamma | - | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.8239 | 82.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9478 | 94.78% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.46% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.40% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.41% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.77% | 98.03% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.23% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.93% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.34% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.13% | 99.23% |
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 | 74959392 |
| LOTUS | LTS0171252 |
| wikiData | Q103818854 |