(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20R,22S,23R,27S)-16-hydroxy-4,9,11,17,19,19-hexamethyl-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.117,22.03,7.014,23.016,20.011,27]heptacosane-5,10,24-trione
| Internal ID | efb66c06-01da-4246-942f-6c198e5d349a |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20R,22S,23R,27S)-16-hydroxy-4,9,11,17,19,19-hexamethyl-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.117,22.03,7.014,23.016,20.011,27]heptacosane-5,10,24-trione |
| SMILES (Canonical) | CC1C2C3C(C(C(=O)O3)C)OC45C2C(C1=O)(CCC6(O4)CC7(C8CC(C6C5=O)OC7(OC8(C)C)C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@]7([C@H]8C[C@@H]([C@H]6C5=O)O[C@@]7(OC8(C)C)C)O)C |
| InChI | InChI=1S/C28H36O9/c1-11-15-18-17(12(2)22(31)33-18)35-28-19(15)24(5,20(11)29)7-8-26(37-28)10-27(32)14-9-13(16(26)21(28)30)34-25(27,6)36-23(14,3)4/h11-19,32H,7-10H2,1-6H3/t11-,12-,13-,14-,15+,16-,17+,18+,19-,24-,25+,26-,27+,28-/m0/s1 |
| InChI Key | RLZOZHSIQUKQRC-WOHMJFQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O9 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20R,22S,23R,27S)-16-hydroxy-4,9,11,17,19,19-hexamethyl-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.117,22.03,7.014,23.016,20.011,27]heptacosane-5,10,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/b1b53ff0-845e-11ee-b2be-7d3acfb3358d.jpg "2D Structure of (1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20R,22S,23R,27S)-16-hydroxy-4,9,11,17,19,19-hexamethyl-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.117,22.03,7.014,23.016,20.011,27]heptacosane-5,10,24-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.29% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.59% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.65% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.28% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.97% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.78% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.60% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.53% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.39% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.34% | 92.29% |
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.
| Schisandra arisanensis |
| PubChem | 139037102 |
| LOTUS | LTS0052969 |
| wikiData | Q105240628 |