(6R,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-[(4-propan-2-ylphenyl)methyl]-6,7,7a,9,10,11-hexahydrobenzo[i][2]benzoxepine-1,3-dione
| Internal ID | 979d055c-4580-463a-b77d-c974908757a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (6R,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-[(4-propan-2-ylphenyl)methyl]-6,7,7a,9,10,11-hexahydrobenzo[i][2]benzoxepine-1,3-dione |
| SMILES (Canonical) | CC(C)C1=CC=C(C=C1)CC2CC3C(CCCC3(C4=C2C=C(C(=O)OC4=O)C(C)C)C)(C)C |
| SMILES (Isomeric) | CC(C)C1=CC=C(C=C1)C[C@H]2C[C@@H]3[C@](CCCC3(C)C)(C4=C2C=C(C(=O)OC4=O)C(C)C)C |
| InChI | InChI=1S/C30H40O3/c1-18(2)21-11-9-20(10-12-21)15-22-16-25-29(5,6)13-8-14-30(25,7)26-24(22)17-23(19(3)4)27(31)33-28(26)32/h9-12,17-19,22,25H,8,13-16H2,1-7H3/t22-,25-,30-/m0/s1 |
| InChI Key | NQFOSKZIWYOTPI-ZSHJDDHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of (6R,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-[(4-propan-2-ylphenyl)methyl]-6,7,7a,9,10,11-hexahydrobenzo[i][2]benzoxepine-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5d42ead0-817e-11ee-9e09-aff11343fca3.jpg "2D Structure of (6R,7aS,11aS)-8,8,11a-trimethyl-4-propan-2-yl-6-[(4-propan-2-ylphenyl)methyl]-6,7,7a,9,10,11-hexahydrobenzo[i][2]benzoxepine-1,3-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.27% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.07% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.60% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.63% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.14% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.30% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.15% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.11% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.60% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.51% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.43% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.35% | 85.11% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.89% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.03% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.30% | 99.18% |
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.
| Cryptomeria japonica |
| PubChem | 15762114 |
| LOTUS | LTS0268646 |
| wikiData | Q105183766 |