[(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] (2R)-2-methylbutanoate
| Internal ID | 7bb04bd9-96a2-47c7-aa6a-c5dc4d05a73a |
| 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] (2R)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O9/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/h10,16,20-21,24-25,33,36H,5-6,9,11-15H2,1-4,7-8H3/b17-10+/t16-,20+,21+,24+,25-,28-,29-,30+/m1/s1 |
| InChI Key | ADPYHNWDGBDIAZ-CUTNPDMLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O9 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.80 |
| 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] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/84119490-8642-11ee-96a2-f3e121df15b2.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] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.59% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.51% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.39% | 97.47% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.57% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.49% | 96.77% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 88.26% | 80.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.45% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.37% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.71% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.11% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.46% | 94.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.28% | 95.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.26% | 89.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.18% | 95.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.14% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.60% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.55% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.14% | 82.50% |
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 | 162960165 |
| LOTUS | LTS0075550 |
| wikiData | Q104909731 |