(6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
| Internal ID | 9cffbf91-b12b-4529-b369-df61c8e5a00e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids |
| IUPAC Name | (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| SMILES (Canonical) | CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C=CC=C(C)C3C=C4C(CC(CC4(O3)C)O)(C)C |
| SMILES (Isomeric) | C/C(=C\C=C\C=C(\C=C\C=C(\C1O[C@]2(C(=C1)C(C[C@@H](C2)O)(C)C)C)/C)/C)/C=C/C=C(/C3O[C@]4(C(=C3)C(C[C@@H](C4)O)(C)C)C)\C |
| InChI | InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33?,34?,39+,40+/m0/s1 |
| InChI Key | YLUSVJDFTAATNS-RFIAJWJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O4 |
| Molecular Weight | 600.90 g/mol |
| Exact Mass | 600.41786026 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 9.00 |
| DTXSID801319094 |
![2D Structure of (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d337c110-8287-11ee-9919-c5753eb85f6b.jpg "2D Structure of (6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol")
| 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 | 97.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.85% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.57% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.93% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.89% | 91.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.47% | 98.95% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.11% | 95.00% |
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.
| Camellia sasanqua |
| Capsicum annuum |
| Citrus cavaleriei |
| Eschscholzia californica |
| Hibiscus syriacus |
| Mangifera indica |
| Metasequoia glyptostroboides |
| Pittosporum tobira |
| PubChem | 134781708 |
| LOTUS | LTS0151511 |
| wikiData | Q105241816 |