Methyl 15-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate
| Internal ID | 37f54682-fb16-4f67-9297-53b9bfb4dfa1 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | methyl 15-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-12-13-4-5-17-20(15(13)10-16-14(12)6-9-25-16)7-3-8-21(17,18(22)24-2)19(23)26-11-20/h6,9,12-13,15,17,19,23H,3-5,7-8,10-11H2,1-2H3 |
| InChI Key | IRKBJATUVHHXPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of Methyl 15-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b36b7e30-85f3-11ee-b51b-d937b1d51451.jpg "2D Structure of Methyl 15-hydroxy-9-methyl-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icosa-4(8),6-diene-14-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9721 | 97.21% |
| Caco-2 | + | 0.6888 | 68.88% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9018 | 90.18% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5472 | 54.72% |
| P-glycoprotein inhibitior | - | 0.6952 | 69.52% |
| P-glycoprotein substrate | - | 0.5171 | 51.71% |
| CYP3A4 substrate | + | 0.6865 | 68.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.8220 | 82.20% |
| CYP2C9 inhibition | - | 0.8089 | 80.89% |
| CYP2C19 inhibition | - | 0.7362 | 73.62% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.7519 | 75.19% |
| CYP2C8 inhibition | + | 0.6305 | 63.05% |
| CYP inhibitory promiscuity | - | 0.9045 | 90.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7594 | 75.94% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8745 | 87.45% |
| Acute Oral Toxicity (c) | I | 0.3444 | 34.44% |
| Estrogen receptor binding | + | 0.9462 | 94.62% |
| Androgen receptor binding | + | 0.6986 | 69.86% |
| Thyroid receptor binding | + | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.8161 | 81.61% |
| Aromatase binding | + | 0.6065 | 60.65% |
| PPAR gamma | + | 0.6276 | 62.76% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9398 | 93.98% |
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 | 97.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.47% | 81.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.08% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.42% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.91% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.89% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.85% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.53% | 97.25% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.18% | 98.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.25% | 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 | 74334026 |
| LOTUS | LTS0225559 |
| wikiData | Q105118918 |