(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,7',8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
| Internal ID | 398b236f-92c8-4a11-99a4-cdaa780765fc |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,7',8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one |
| SMILES (Canonical) | CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)C)O)C)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)C)O)(CC[C@H](C2(C)C)O)C |
| InChI | InChI=1S/C24H33NO4/c1-13-6-7-18-22(2,3)19(27)8-9-23(18,4)24(13)11-15-17(26)10-14-16(20(15)29-24)12-25(5)21(14)28/h10,13,18-19,26-27H,6-9,11-12H2,1-5H3/t13-,18+,19-,23+,24-/m1/s1 |
| InChI Key | XHVFITDLBAUSAV-ANHHWASESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H33NO4 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 70.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,7',8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one](https://plantaedb.com/storage/docs/compounds/2023/11/e04b4b60-8381-11ee-8975-97b6f68f4322.jpg "2D Structure of (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,7',8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.33% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.57% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.05% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.81% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.41% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.09% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.73% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.85% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.33% | 85.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.10% | 91.03% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.60% | 95.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
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.
| There are no matching plants. |
| PubChem | 59094960 |
| LOTUS | LTS0146594 |
| wikiData | Q105328308 |