(1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
| Internal ID | 6fc7069a-8559-4225-ae6a-8704a192f641 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde |
| SMILES (Canonical) | CC1=CC2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@H](C2(C)C)CC[C@]3([C@H](CC1)[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C |
| InChI | InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17-,20+,21+,22+,28-/m0/s1 |
| InChI Key | AGTXIGWLMDUUMQ-SJIUUTEUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/9037f1d0-8728-11ee-a7f9-cf004e4e4571.jpg "2D Structure of (1S,4R,6R,7E,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde")
| 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 | 96.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 91.90% | 95.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.24% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.75% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.40% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.05% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.94% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.16% | 93.99% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.09% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.49% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.48% | 89.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.55% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.01% | 93.40% |
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.
| Eucalyptus globulus |
| PubChem | 15730294 |
| LOTUS | LTS0104034 |
| wikiData | Q104912043 |