(Z)-5-[(1R,4aS,6S,7R,8aS)-2-formyl-5,5,8a-trimethyl-6,7-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methyl-4-oxopent-2-enoic acid
| Internal ID | 87e65878-4bda-4e32-b69f-6047cfb43daf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (Z)-5-[(1R,4aS,6S,7R,8aS)-2-formyl-5,5,8a-trimethyl-6,7-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methyl-4-oxopent-2-enoic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC=C(C2CC(=O)C(=CC(=O)O)C)C=O)C(C1OC(=O)C(=CC)C)(C)C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@H](CC=C([C@@H]2CC(=O)/C(=C\C(=O)O)/C)C=O)C([C@@H]1OC(=O)/C(=C\C)/C)(C)C)C |
| InChI | InChI=1S/C30H40O8/c1-9-17(3)27(35)37-23-15-30(8)21(14-22(32)19(5)13-25(33)34)20(16-31)11-12-24(30)29(6,7)26(23)38-28(36)18(4)10-2/h9-11,13,16,21,23-24,26H,12,14-15H2,1-8H3,(H,33,34)/b17-9-,18-10-,19-13-/t21-,23+,24+,26+,30+/m0/s1 |
| InChI Key | ZBCQOBMZJYHEPP-ALNIQXGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (Z)-5-[(1R,4aS,6S,7R,8aS)-2-formyl-5,5,8a-trimethyl-6,7-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methyl-4-oxopent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/32ac3570-863b-11ee-a11b-95efbd49e5b0.jpg "2D Structure of (Z)-5-[(1R,4aS,6S,7R,8aS)-2-formyl-5,5,8a-trimethyl-6,7-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methyl-4-oxopent-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.53% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.97% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.01% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.75% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.32% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.74% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.40% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
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.
| Brickellia diffusa |
| PubChem | 163106821 |
| LOTUS | LTS0177945 |
| wikiData | Q105370472 |