[(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 6d6ee3e3-15a2-46d5-b4f7-55ba9508be75 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC(C(=C)C2CCC(C)(C=C)O)O)C(C1OC(=O)C)(C)C)COC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@@H](C[C@H](C(=C)[C@H]2CC[C@](C)(C=C)O)O)C([C@@H]1OC(=O)C)(C)C)COC(=O)C |
| InChI | InChI=1S/C29H44O8/c1-10-17(3)26(33)37-23-15-29(16-35-19(5)30)21(12-13-28(9,34)11-2)18(4)22(32)14-24(29)27(7,8)25(23)36-20(6)31/h10-11,21-25,32,34H,2,4,12-16H2,1,3,5-9H3/b17-10-/t21-,22-,23-,24+,25-,28+,29+/m1/s1 |
| InChI Key | XCBRVAGJLFQTMN-XRHQZPPNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O8 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/54fb61f0-83a3-11ee-91ee-c369a1fdb497.jpg "2D Structure of [(2R,3S,4aR,6R,8S,8aR)-3-acetyloxy-8a-(acetyloxymethyl)-6-hydroxy-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate")
| 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 | 95.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.38% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.37% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.22% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.12% | 91.07% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.11% | 90.93% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 90.01% | 81.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.51% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.53% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.24% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.01% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.21% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.09% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.61% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.03% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.65% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.05% | 97.21% |
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.
| Waitzia acuminata |
| PubChem | 162881365 |
| LOTUS | LTS0100864 |
| wikiData | Q105324875 |