decaspirone H
| Internal ID | c554c280-c398-48b1-b9b6-4fe50ef0caaf |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (1S,2S,4S,4aS,5S,8aS)-spiro[2,3,4,4a,5,8a-hexahydro-1H-naphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1,2,4,5-tetrol |
| SMILES (Canonical) | C1C(C2C(C=CC3(C2C(C1O)O)OC4=CC=CC5=C4C(=CC=C5)O3)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H]2[C@H](C=CC3([C@@H]2[C@@H]([C@H]1O)O)OC4=CC=CC5=C4C(=CC=C5)O3)O)O |
| InChI | InChI=1S/C20H20O6/c21-11-7-8-20(18-17(11)12(22)9-13(23)19(18)24)25-14-5-1-3-10-4-2-6-15(26-20)16(10)14/h1-8,11-13,17-19,21-24H,9H2/t11-,12-,13-,17+,18-,19+/m0/s1 |
| InChI Key | CBSLQPGXNHOHQN-HTUUWXQOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 1.20 |
| CHEMBL465557 |
| 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 | 98.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.09% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.69% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.59% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.66% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.12% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.48% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 16099381 |
| LOTUS | LTS0097418 |
| wikiData | Q77278999 |