(1R,3S,5S,7E,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
| Internal ID | ae1640c2-a376-4756-b597-e252e6208db4 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5S,7E,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione |
| SMILES (Canonical) | CC1(CCC(=O)C2(CCC(CC3C(O3)(CC=C1)C)C(=C)C(=O)O2)C)O |
| SMILES (Isomeric) | C[C@]\1(CCC(=O)[C@]2(CC[C@H](C[C@H]3[C@@](O3)(C/C=C1)C)C(=C)C(=O)O2)C)O |
| InChI | InChI=1S/C20H28O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14,16,23H,1,6-7,9-12H2,2-4H3/b8-5+/t14-,16+,18+,19-,20+/m1/s1 |
| InChI Key | JPQQAPXCMFCLBZ-KKPCQMERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5S,7E,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/38f9ec20-8755-11ee-9390-9dd8791f7253.jpg "2D Structure of (1R,3S,5S,7E,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.12% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.58% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.50% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.11% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.84% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.14% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.56% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.72% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.89% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.11% | 93.04% |
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.
| There are no matching plants. |
| PubChem | 162932410 |
| LOTUS | LTS0122633 |
| wikiData | Q105133083 |