(1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
| Internal ID | 53cf999d-c318-4979-b298-68de809eb6f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde |
| SMILES (Canonical) | CC1=CCCC2(CC3=C(C(=C(C(=C3OC2C4C(C4(C)C)CC1)C=O)O)C(=O)CC(C)C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2(CC3=C(C(=C(C(=C3O[C@@H]2[C@H]4[C@@H](C4(C)C)CC1)C=O)O)C(=O)CC(C)C)O)C |
| InChI | InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8+/t19-,22+,26+,28-/m0/s1 |
| InChI Key | JIUCFHYHXVNZMU-KNLXMLHCSA-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 | 6.90 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/450685f0-8645-11ee-9ddb-256965a0e5ea.jpg "2D Structure of (1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.57% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.08% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.96% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.79% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.70% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.44% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.21% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.69% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.32% | 98.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.35% | 89.67% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 85.02% | 81.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.33% | 83.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.90% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.65% | 96.47% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.34% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.72% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
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 | 163186421 |
| LOTUS | LTS0011644 |
| wikiData | Q105129331 |