(12S,13R,16R)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione
| Internal ID | 9808b4f0-5d1d-45bc-abac-43eb3235d7b5 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (12S,13R,16R)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C=CC3=C2OC4COC5(C4C3=O)C=C(C(=CC5=O)OC)OC)C |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C=CC3=C2O[C@H]4CO[C@@]5([C@H]4C3=O)C=C(C(=CC5=O)OC)OC)C |
| InChI | InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23-/m0/s1 |
| InChI Key | SEEWCETYCHIPHH-GWJPWWOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O7 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 2.20 |
| CHEMBL1712104 |
| HMS2225F16 |
| NCGC00247473-01 |
| SMR001397239 |
![2D Structure of (12S,13R,16R)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6002a030-85e4-11ee-bbf3-c3bdc23bc5c9.jpg "2D Structure of (12S,13R,16R)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.35% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 97.84% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.44% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.88% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.56% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.33% | 95.71% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.89% | 95.53% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.44% | 80.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.91% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.35% | 93.40% |
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.
| Amorpha fruticosa |
| PubChem | 44201987 |
| LOTUS | LTS0168298 |
| wikiData | Q104399963 |