bis[[(1R,4aR,7R,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] propanedioate
| Internal ID | 539bb0ed-70ff-456d-906c-5e3713f6bc48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | bis[[(1R,4aR,7R,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] propanedioate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3C2=CCC(C3)(C)C=C)C)COC(=O)CC(=O)OCC4(CCCC5(C4CCC6C5=CCC(C6)(C)C=C)C)C |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@H]1CC[C@@H]3C2=CC[C@@](C3)(C)C=C)C)COC(=O)CC(=O)OC[C@@]4(CCC[C@@]5([C@H]4CC[C@@H]6C5=CC[C@@](C6)(C)C=C)C)C |
| InChI | InChI=1S/C43H64O4/c1-9-38(3)23-17-32-30(26-38)13-15-34-40(5,19-11-21-42(32,34)7)28-46-36(44)25-37(45)47-29-41(6)20-12-22-43(8)33-18-24-39(4,10-2)27-31(33)14-16-35(41)43/h9-10,17-18,30-31,34-35H,1-2,11-16,19-29H2,3-8H3/t30-,31-,34-,35-,38+,39+,40-,41-,42-,43-/m0/s1 |
| InChI Key | JLHZSURRFCCNFM-MSAAOJRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64O4 |
| Molecular Weight | 645.00 g/mol |
| Exact Mass | 644.48046052 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 12.30 |
| There are no found synonyms. |
![2D Structure of bis[[(1R,4aR,7R,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl] propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/d3c1bab0-854a-11ee-a290-675019891894.jpg "2D Structure of bis[[(1R,4aR,7R,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.96% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.16% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.23% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.59% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.45% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.18% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
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.
| Calceolaria polifolia |
| PubChem | 101615203 |
| LOTUS | LTS0079517 |
| wikiData | Q105130728 |