methyl (1S,2S,9R,10S,13R,14R,15S)-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 | c971e456-2d11-44e0-87df-926fc052b894 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | methyl (1S,2S,9R,10S,13R,14R,15S)-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) | CC1C2CCC3C4(C2CC5=C1C=CO5)CCCC3(C(OC4)O)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]4([C@H]2CC5=C1C=CO5)CCC[C@@]3([C@H](OC4)O)C(=O)OC |
| 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/t12-,13+,15+,17-,19+,20+,21+/m1/s1 |
| InChI Key | IRKBJATUVHHXPU-NDOAPPMPSA-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 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2S,9R,10S,13R,14R,15S)-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/e11ab220-82d8-11ee-ab42-45965a693d2b.jpg "2D Structure of methyl (1S,2S,9R,10S,13R,14R,15S)-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 (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 24854297 |
| LOTUS | LTS0122097 |
| wikiData | Q105118917 |