(1R,2S,4R,5R,10R,11S,17S)-11-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
| Internal ID | 5f89e2b6-9f74-4f33-a486-5d2203e73e8d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2S,4R,5R,10R,11S,17S)-11-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| SMILES (Canonical) | CC12CCC(C3(C1C(C4C5(C3=CC(=O)OC5C(C)(CS(=O)C)O)O4)OC2=O)C)O |
| SMILES (Isomeric) | C[C@@]12[C@H](CCC3([C@H]1[C@H]([C@H]4[C@@]5(C2=CC(=O)O[C@@H]5[C@](C)(CS(=O)C)O)O4)OC3=O)C)O |
| InChI | InChI=1S/C20H26O8S/c1-17-6-5-10(21)19(3)9-7-11(22)26-15(18(2,24)8-29(4)25)20(9)14(28-20)12(13(17)19)27-16(17)23/h7,10,12-15,21,24H,5-6,8H2,1-4H3/t10-,12+,13+,14-,15+,17?,18-,19+,20+,29?/m0/s1 |
| InChI Key | SHHRLBQDNFCBIA-ZUDGZSMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8S |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.13483896 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4R,5R,10R,11S,17S)-11-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/68595f60-83c6-11ee-b101-6fb013b3e65c.jpg "2D Structure of (1R,2S,4R,5R,10R,11S,17S)-11-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.30% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.61% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.16% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 87.80% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.86% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.72% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.28% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.17% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.33% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.24% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.06% | 94.75% |
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.
| Podocarpus macrophyllus |
| Solanum canense |
| Solanum cleistogamum |
| Solanum dasyphyllum |
| Solanum fraxinifolium |
| Solanum paludosum |
| Solanum spirale |
| PubChem | 102354698 |
| LOTUS | LTS0219242 |
| wikiData | Q105147156 |