(1S,2R,5S,9S,12S,13S)-12-hydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
| Internal ID | dda0d333-2a6e-413d-9a31-ebadb5f35364 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,2R,5S,9S,12S,13S)-12-hydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione |
| SMILES (Canonical) | CC1C2(C(=O)OC3(CC4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@]2(C(=O)O[C@]3(CC4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)C)O |
| InChI | InChI=1S/C25H30O7/c1-13-16-12-22(7)14(2)24(18(27)30-15(3)25(24,29)19(28)32-22)21(16,6)10-11-23(13)9-8-17(26)31-20(23,4)5/h8-9,15,29H,2,10-12H2,1,3-7H3/t15-,21+,22-,23+,24+,25-/m0/s1 |
| InChI Key | SMCXRHPIVKSWIP-SKLSBWMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O7 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,9S,12S,13S)-12-hydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/50b9a790-864d-11ee-bb87-9f8757f2f738.jpg "2D Structure of (1S,2R,5S,9S,12S,13S)-12-hydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.63% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.38% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.49% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.16% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.91% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.58% | 96.77% |
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.
| Melia azedarach |
| PubChem | 162959700 |
| LOTUS | LTS0091510 |
| wikiData | Q105255839 |