bis[[(2S,4aS,4bR,8aR)-2-ethenyl-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]methyl] propanedioate
| Internal ID | 88ed02eb-37c0-4033-a206-a69286589a56 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | bis[[(2S,4aS,4bR,8aR)-2-ethenyl-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]methyl] propanedioate |
| SMILES (Canonical) | CC1(CCCC2(C1CC=C3C2CCC(C3)(COC(=O)CC(=O)OCC4(CCC5C(=CCC6C5(CCCC6(C)C)C)C4)C=C)C=C)C)C |
| SMILES (Isomeric) | C[C@@]12CCCC([C@H]1CC=C3[C@@H]2CC[C@@](C3)(COC(=O)CC(=O)OC[C@]4(CC[C@H]5C(=CC[C@H]6[C@]5(CCCC6(C)C)C)C4)C=C)C=C)(C)C |
| InChI | InChI=1S/C43H64O4/c1-9-42(23-17-32-30(26-42)13-15-34-38(3,4)19-11-21-40(32,34)7)28-46-36(44)25-37(45)47-29-43(10-2)24-18-33-31(27-43)14-16-35-39(5,6)20-12-22-41(33,35)8/h9-10,13-14,32-35H,1-2,11-12,15-29H2,3-8H3/t32-,33-,34+,35+,40-,41-,42-,43-/m0/s1 |
| InChI Key | LGRYQSRPIGMPCZ-VMBJFSLOSA-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 | 11.80 |
| There are no found synonyms. |
![2D Structure of bis[[(2S,4aS,4bR,8aR)-2-ethenyl-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]methyl] propanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/710a6b10-85a4-11ee-a3bf-3f9e7b46370e.jpg "2D Structure of bis[[(2S,4aS,4bR,8aR)-2-ethenyl-4b,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.70% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.24% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 87.01% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.71% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.15% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.15% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.82% | 86.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.16% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.71% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.21% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.66% | 94.33% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.15% | 98.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.80% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.40% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.08% | 92.50% |
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 plectranthifolia |
| PubChem | 14262848 |
| LOTUS | LTS0031970 |
| wikiData | Q105151558 |