3-O-[(9-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl propanedioate
| Internal ID | 60a4a248-cc74-4d1c-8919-c34bef40c718 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-O-[(9-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl propanedioate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCCC2(C3C1=CC(CC3)(C)C=C)C)(C)COC(=O)CC(=O)OC |
| SMILES (Isomeric) | CC(=O)OC1CC2C(CCCC2(C3C1=CC(CC3)(C)C=C)C)(C)COC(=O)CC(=O)OC |
| InChI | InChI=1S/C26H38O6/c1-7-24(3)12-9-19-18(15-24)20(32-17(2)27)13-21-25(4,10-8-11-26(19,21)5)16-31-23(29)14-22(28)30-6/h7,15,19-21H,1,8-14,16H2,2-6H3 |
| InChI Key | GXVUROLHKHUMHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of 3-O-[(9-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/92196040-85a8-11ee-82eb-cf0b304996b1.jpg "2D Structure of 3-O-[(9-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl] 1-O-methyl propanedioate")
| 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 | 98.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.66% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.65% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.29% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.52% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.15% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.91% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.22% | 94.80% |
| CHEMBL5028 | O14672 | ADAM10 | 82.99% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.44% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.12% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.58% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.42% | 92.88% |
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.
| Nepeta tuberosa |
| PubChem | 13996037 |
| LOTUS | LTS0135866 |
| wikiData | Q105023428 |