[(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
| Internal ID | 834495ef-c924-47be-84ee-ef504197ec05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(CCC2C1CC(=O)C3C2(CCCC3(C)COC(=O)C)C)C=C |
| SMILES (Isomeric) | CC1=C(CC[C@H]2[C@H]1CC(=O)[C@@H]3[C@@]2(CCC[C@@]3(C)COC(=O)C)C)C=C |
| InChI | InChI=1S/C22H32O3/c1-6-16-8-9-18-17(14(16)2)12-19(24)20-21(4,13-25-15(3)23)10-7-11-22(18,20)5/h6,17-18,20H,1,7-13H2,2-5H3/t17-,18-,20-,21-,22+/m0/s1 |
| InChI Key | JYJGTUSFOKBNMA-OOOLTRJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d21732b0-8710-11ee-a90a-4fc3f5c432fe.jpg "2D Structure of [(1R,4aR,4bS,8aR,10aR)-7-ethenyl-1,4a,8-trimethyl-10-oxo-3,4,4b,5,6,8a,9,10a-octahydro-2H-phenanthren-1-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.79% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.26% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.13% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.03% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.04% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.65% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.93% | 96.77% |
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.
| Myrospermum frutescens |
| PubChem | 11210127 |
| LOTUS | LTS0113995 |
| wikiData | Q105137054 |