methyl (1R,4aR,10aS)-1,4a-dimethyl-7-[(E)-3-oxoprop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
| Internal ID | 0079e972-1add-4d16-9465-da7d4d4ca86b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,4aR,10aS)-1,4a-dimethyl-7-[(E)-3-oxoprop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC3=C2C=CC(=C3)C=CC=O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@@]12CCC[C@@]([C@H]1CCC3=C2C=CC(=C3)/C=C/C=O)(C)C(=O)OC |
| InChI | InChI=1S/C21H26O3/c1-20-11-5-12-21(2,19(23)24-3)18(20)10-8-16-14-15(6-4-13-22)7-9-17(16)20/h4,6-7,9,13-14,18H,5,8,10-12H2,1-3H3/b6-4+/t18-,20-,21+/m0/s1 |
| InChI Key | CDFZXSDJSGQABC-RSVQGQCZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O3 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4aR,10aS)-1,4a-dimethyl-7-[(E)-3-oxoprop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/83d686a0-857b-11ee-93f6-133f992e2ed9.jpg "2D Structure of methyl (1R,4aR,10aS)-1,4a-dimethyl-7-[(E)-3-oxoprop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate")
| 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 | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.86% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.86% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.14% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.35% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.87% | 97.93% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 85.14% | 83.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.08% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.86% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.19% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 81.34% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.16% | 91.19% |
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.
| Makinoa crispata |
| PubChem | 102066448 |
| LOTUS | LTS0080760 |
| wikiData | Q104954403 |