4-O-[(E)-5-[(4aR,5S,7R,8aS)-5-(acetyloxymethyl)-7-hydroxy-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate
| Internal ID | 589eb437-0e5d-4382-9411-2f56f14d9781 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-O-[(E)-5-[(4aR,5S,7R,8aS)-5-(acetyloxymethyl)-7-hydroxy-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate |
| SMILES (Canonical) | CC1=C(C2(CC(CC(C2CC1=O)(C)COC(=O)C)O)C)CCC(=CCOC(=O)CCC(=O)OC)C |
| SMILES (Isomeric) | CC1=C([C@]2(C[C@H](C[C@]([C@@H]2CC1=O)(C)COC(=O)C)O)C)CC/C(=C/COC(=O)CCC(=O)OC)/C |
| InChI | InChI=1S/C27H40O8/c1-17(11-12-34-25(32)10-9-24(31)33-6)7-8-21-18(2)22(30)13-23-26(4,16-35-19(3)28)14-20(29)15-27(21,23)5/h11,20,23,29H,7-10,12-16H2,1-6H3/b17-11+/t20-,23-,26+,27+/m0/s1 |
| InChI Key | IVHFQEQXKTWOIU-DFNXUMBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O8 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 4-O-[(E)-5-[(4aR,5S,7R,8aS)-5-(acetyloxymethyl)-7-hydroxy-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/96afffc0-8619-11ee-9b55-1fc24a442488.jpg "2D Structure of 4-O-[(E)-5-[(4aR,5S,7R,8aS)-5-(acetyloxymethyl)-7-hydroxy-2,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] 1-O-methyl butanedioate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.06% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.62% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.70% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.31% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.48% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.20% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.65% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.61% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.45% | 98.03% |
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.
| Acamptopappus sphaerocephalus |
| PubChem | 14109685 |
| LOTUS | LTS0210598 |
| wikiData | Q105121044 |