[(1aR,3aS,4R,5R,7R,7aS,7bS)-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] acetate
| Internal ID | 5715a51a-8747-4d08-a360-6872fe2e8a24 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1aR,3aS,4R,5R,7R,7aS,7bS)-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCC4C2(O4)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@]2([C@H]([C@]1(C)CCC3=CC(=O)OC3)CC[C@@H]4[C@]2(O4)C)C)OC(=O)C |
| InChI | InChI=1S/C22H32O5/c1-13-10-18(26-14(2)23)21(4)16(6-7-17-22(21,5)27-17)20(13,3)9-8-15-11-19(24)25-12-15/h11,13,16-18H,6-10,12H2,1-5H3/t13-,16+,17-,18-,20-,21+,22-/m1/s1 |
| InChI Key | DPCANTWTFLSQGP-VWTJJVGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(1aR,3aS,4R,5R,7R,7aS,7bS)-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/33cc5a60-863a-11ee-983a-6f32c383cadd.jpg "2D Structure of [(1aR,3aS,4R,5R,7R,7aS,7bS)-4,5,7a,7b-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-7-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.46% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.29% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.41% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.60% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.86% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.72% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.30% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.71% | 99.17% |
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.
| Solidago altissima |
| PubChem | 163005054 |
| LOTUS | LTS0195030 |
| wikiData | Q104986411 |