methyl (1R,4aR,4bR,6R,7R,9R)-7-ethenyl-6,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
| Internal ID | 79addd67-87a4-4f5c-b519-1758a3f6f053 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,4aR,4bR,6R,7R,9R)-7-ethenyl-6,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CC(C3=CC(C(CC23)O)(C)C=C)O)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@@](C1C[C@H](C3=C[C@@]([C@@H](C[C@H]23)O)(C)C=C)O)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O4/c1-6-19(2)12-13-14(10-17(19)23)20(3)8-7-9-21(4,18(24)25-5)16(20)11-15(13)22/h6,12,14-17,22-23H,1,7-11H2,2-5H3/t14-,15+,16?,17+,19+,20+,21+/m0/s1 |
| InChI Key | PEHMNBMSMKSSAA-FCHCZSSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
| 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 | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.02% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.02% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.68% | 82.69% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.21% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.36% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.42% | 93.03% |
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.
| Juniperus phoenicea |
| PubChem | 162986299 |
| LOTUS | LTS0105153 |
| wikiData | Q105207116 |