methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate
Internal ID | 3f901720-96b1-45e5-9e0e-bd44d827a537 |
Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
IUPAC Name | methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate |
SMILES (Canonical) | CC(=C)C1CC=C2C(C(C(=O)C=C2C1(C)CCC(=O)OC)(C)C=C)O |
SMILES (Isomeric) | CC(=C)[C@H]1CC=C2[C@@H]([C@@](C(=O)C=C2[C@]1(C)CCC(=O)OC)(C)C=C)O |
InChI | InChI=1S/C21H28O4/c1-7-20(4)17(22)12-16-14(19(20)24)8-9-15(13(2)3)21(16,5)11-10-18(23)25-6/h7-8,12,15,19,24H,1-2,9-11H2,3-6H3/t15-,19+,20+,21-/m1/s1 |
InChI Key | PIKVMTGDQLPDPG-PSOYPTMXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H28O4 |
Molecular Weight | 344.40 g/mol |
Exact Mass | 344.19875937 g/mol |
Topological Polar Surface Area (TPSA) | 63.60 Ų |
XlogP | 2.90 |
There are no found synonyms. |
![2D Structure of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate 2D Structure of methyl 3-[(1R,2R,5S,6R)-6-ethenyl-5-hydroxy-1,6-dimethyl-7-oxo-2-prop-1-en-2-yl-3,5-dihydro-2H-naphthalen-1-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/227261d0-86a8-11ee-9708-79eb6ed3b0fe.jpg)
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 | 99.62% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.27% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.52% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.95% | 91.19% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.51% | 83.82% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.42% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.70% | 90.17% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.49% | 96.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.42% | 94.33% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
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.
Trigonostemon flavidus |
PubChem | 162866858 |
LOTUS | LTS0194268 |
wikiData | Q105209578 |