(1S,2R,7R,9S,11R,14R,15S)-14-hydroxy-15-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one
| Internal ID | 8a377611-f0ba-4576-b704-8d479f187c6d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,2R,7R,9S,11R,14R,15S)-14-hydroxy-15-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one |
| SMILES (Canonical) | CC(C1CC2(C(O2)(C(O1)O)C)C)C3(C(CC4=C3CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)O)C |
| SMILES (Isomeric) | C[C@H](C1C[C@]2([C@](O2)([C@@H](O1)O)C)C)[C@@]3([C@@H](CC4=C3CC[C@H]5[C@H]4C[C@H]6[C@@]7([C@@]5(C(=O)C=CC7)C)O6)O)C |
| InChI | InChI=1S/C28H38O6/c1-14(19-13-24(2)27(5,34-24)23(31)32-19)25(3)17-8-9-18-16(15(17)11-21(25)30)12-22-28(33-22)10-6-7-20(29)26(18,28)4/h6-7,14,16,18-19,21-23,30-31H,8-13H2,1-5H3/t14-,16+,18+,19?,21-,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
| InChI Key | LQUZNDLGEHXVQV-SQQKSQDKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R,7R,9S,11R,14R,15S)-14-hydroxy-15-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/483dc4d0-85f1-11ee-84ed-436a8e807f27.jpg "2D Structure of (1S,2R,7R,9S,11R,14R,15S)-14-hydroxy-15-[(1S)-1-[(1S,2R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-2,15-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,12(16)-dien-3-one")
| 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 | 97.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.19% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.82% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.71% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.04% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.82% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.65% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.51% | 95.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.99% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.17% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.63% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.33% | 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.
| Salpichroa origanifolia |
| PubChem | 11134490 |
| LOTUS | LTS0134053 |
| wikiData | Q105155864 |