5-[(1R)-1-[(1R,4R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
| Internal ID | 1898efd4-d99f-4575-b31c-a9e5b80b20db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 5-[(1R)-1-[(1R,4R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde |
| SMILES (Canonical) | CC1CCC(C2(C1=CC(CC2)C(C)(C)O)C)C(CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]([C@@]2(C1=C[C@H](CC2)C(C)(C)O)C)[C@@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O |
| InChI | InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h12-18,21,31-34H,7-11H2,1-6H3/t16-,17+,18-,21-,28-/m1/s1 |
| InChI Key | XJNGQIYBMXBCRU-RHUSKIKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O6 |
| Molecular Weight | 472.60 g/mol |
| Exact Mass | 472.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.20 |
| 142628-54-4 |
| HY-N3342 |
| AKOS040762010 |
| CS-0023943 |
![2D Structure of 5-[(1R)-1-[(1R,4R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/cba20450-864e-11ee-bc8e-11303e6439c6.jpg "2D Structure of 5-[(1R)-1-[(1R,4R,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.57% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.63% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.85% | 90.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.68% | 98.10% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.22% | 98.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.43% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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.
| Eucalyptus globulus |
| PubChem | 131847955 |
| LOTUS | LTS0052240 |
| wikiData | Q105329068 |