(1S,4aR,5S,8aR)-5-[[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 32bb635a-5e20-4b42-bf86-820008d86860 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aR,5S,8aR)-5-[[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C2CC3C(O3)(C)C=C)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2C[C@H]3[C@](O3)(C)C=C)(C)C(=O)O |
| InChI | InChI=1S/C20H30O3/c1-6-20(5)16(23-20)12-14-13(2)8-9-15-18(14,3)10-7-11-19(15,4)17(21)22/h6,14-16H,1-2,7-12H2,3-5H3,(H,21,22)/t14-,15+,16-,18+,19-,20-/m0/s1 |
| InChI Key | WGURGXZGVSMKKG-ZYLYKIMZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,5S,8aR)-5-[[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4581a8f0-8573-11ee-a055-4b2d0e5fdb8c.jpg "2D Structure of (1S,4aR,5S,8aR)-5-[[(2S,3S)-3-ethenyl-3-methyloxiran-2-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid")
| 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 | 96.96% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.42% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.60% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.26% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.99% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.51% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.00% | 100.00% |
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 chinensis |
| PubChem | 73350453 |
| LOTUS | LTS0123930 |
| wikiData | Q105304967 |