methyl (1S,4S,5R,9R,15R,16S)-15-hydroxy-5,9-dimethyl-13-oxapentacyclo[13.2.1.01,10.04,9.012,16]octadec-10-ene-5-carboxylate
| Internal ID | 48e5febd-e25f-406f-8c0d-5b3e7199bd31 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | methyl (1S,4S,5R,9R,15R,16S)-15-hydroxy-5,9-dimethyl-13-oxapentacyclo[13.2.1.01,10.04,9.012,16]octadec-10-ene-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2=CC5C(C3)C(C4)(CO5)O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC5[C@H](C3)[C@](C4)(CO5)O)(C)C(=O)OC |
| InChI | InChI=1S/C21H30O4/c1-18-6-4-7-19(2,17(22)24-3)15(18)5-8-20-10-13-14(9-16(18)20)25-12-21(13,23)11-20/h9,13-15,23H,4-8,10-12H2,1-3H3/t13-,14?,15-,18+,19+,20-,21-/m0/s1 |
| InChI Key | YRLLCHPGMOPSAC-QVUZWROISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,9R,15R,16S)-15-hydroxy-5,9-dimethyl-13-oxapentacyclo[13.2.1.01,10.04,9.012,16]octadec-10-ene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7d067b30-8721-11ee-be3c-395db99a3765.jpg "2D Structure of methyl (1S,4S,5R,9R,15R,16S)-15-hydroxy-5,9-dimethyl-13-oxapentacyclo[13.2.1.01,10.04,9.012,16]octadec-10-ene-5-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.03% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.16% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.92% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.89% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.80% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.66% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.53% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.40% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.19% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.43% | 95.89% |
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.
| Ceriops decandra |
| PubChem | 163195530 |
| LOTUS | LTS0026773 |
| wikiData | Q105352871 |