(1'R,2R,4R,5'S)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5,7-dione
| Internal ID | 796d3a9a-66bc-4258-9f12-e32f4b04bac6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (1'R,2R,4R,5'S)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5,7-dione |
| SMILES (Canonical) | CC(C)CC1CC2(CCC3CC2C3(C)C)OC4=C1C(=O)C(C(=O)C4(C)C)(C)C |
| SMILES (Isomeric) | CC(C)C[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC4=C1C(=O)C(C(=O)C4(C)C)(C)C |
| InChI | InChI=1S/C25H38O3/c1-14(2)11-15-13-25(10-9-16-12-17(25)22(16,3)4)28-20-18(15)19(26)23(5,6)21(27)24(20,7)8/h14-17H,9-13H2,1-8H3/t15-,16+,17-,25-/m1/s1 |
| InChI Key | KLOIQEXOEVJBFB-PDVBNWKYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (1'R,2R,4R,5'S)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/28e92640-839f-11ee-ad63-7bbfce9804d8.jpg "2D Structure of (1'R,2R,4R,5'S)-6,6,6',6',8,8-hexamethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-5,7-dione")
| 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 | 97.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.86% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.80% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.51% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.80% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.89% | 95.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.81% | 96.38% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 88.67% | 88.81% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.07% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.83% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.01% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.04% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.73% | 92.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.46% | 95.58% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.99% | 90.08% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.23% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.31% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.74% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.44% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.26% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.66% | 96.43% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.62% | 91.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.32% | 91.03% |
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.
| Kunzea ericoides |
| PubChem | 10949067 |
| LOTUS | LTS0227744 |
| wikiData | Q105142719 |