[(1S,4aS,5S,8S,8aS)-5-hydroxy-8-[(2S)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]-2-[(E)-2-methylbut-2-enoyl]oxyethyl]-4a,8-dimethyl-4,7-dimethylidene-6-oxo-2,3,5,8a-tetrahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
| Internal ID | e3cb8118-95c2-4560-be17-22022ec2058d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,4aS,5S,8S,8aS)-5-hydroxy-8-[(2S)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]-2-[(E)-2-methylbut-2-enoyl]oxyethyl]-4a,8-dimethyl-4,7-dimethylidene-6-oxo-2,3,5,8a-tetrahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O9/c1-9-16(3)26(34)38-20-12-11-18(5)29(8)24(20)28(7,19(6)23(32)25(29)33)13-21(39-27(35)17(4)10-2)30(36)14-22(31)37-15-30/h9-10,20-21,24-25,33,36H,5-6,11-15H2,1-4,7-8H3/b16-9+,17-10+/t20-,21-,24-,25+,28+,29+,30-/m0/s1 |
| InChI Key | YAVSXXCNYSDBDY-IVPARFCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O9 |
| Molecular Weight | 544.60 g/mol |
| Exact Mass | 544.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5S,8S,8aS)-5-hydroxy-8-[(2S)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]-2-[(E)-2-methylbut-2-enoyl]oxyethyl]-4a,8-dimethyl-4,7-dimethylidene-6-oxo-2,3,5,8a-tetrahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/41660b00-8625-11ee-a26c-8564d3eefff5.jpg "2D Structure of [(1S,4aS,5S,8S,8aS)-5-hydroxy-8-[(2S)-2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]-2-[(E)-2-methylbut-2-enoyl]oxyethyl]-4a,8-dimethyl-4,7-dimethylidene-6-oxo-2,3,5,8a-tetrahydro-1H-naphthalen-1-yl] (E)-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 | 97.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.46% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.42% | 91.07% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.76% | 80.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.99% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.58% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.19% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.97% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.89% | 97.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.03% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.92% | 96.77% |
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.
| Glossocarya calcicola |
| PubChem | 162962217 |
| LOTUS | LTS0195759 |
| wikiData | Q105345630 |