NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-
| Internal ID | 5dce240a-ddc5-4921-ae1f-312c0afca522 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione |
| SMILES (Canonical) | CC1CC2=C(C3C(=O)C4=C(C(C3(C5C2O5)O)O)C(=CC=C4)O)C(=O)C1 |
| SMILES (Isomeric) | CC1CC2=C(C3C(=O)C4=C(C(C3(C5C2O5)O)O)C(=CC=C4)O)C(=O)C1 |
| InChI | InChI=1S/C19H18O6/c1-7-5-9-12(11(21)6-7)14-15(22)8-3-2-4-10(20)13(8)17(23)19(14,24)18-16(9)25-18/h2-4,7,14,16-18,20,23-24H,5-6H2,1H3 |
| InChI Key | KALVKBCVJGXOKE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.60 |
| ACon0_000583 |
| ACon1_000412 |
| CHEBI:182228 |
| AKOS040736468 |
| NCGC00169103-01 |
| NCGC00169103-03 |
| BRD-A54873021-001-01-5 |
| 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.02,4.05,10.013,18]nonadeca-5(10),13(18),14,16-tetraene-9,12-dione |
| 1005178-55-1 |
| NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl- |
![2D Structure of NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-](https://plantaedb.com/storage/docs/compounds/2023/11/e6a4a680-874c-11ee-bf14-df499469a34f.jpg "2D Structure of NCGC00169103-03_C19H18O6_Benz[3,4]anthra[1,2-b]oxirene-5,6-dione, 1a,2,3,4,5b,11,11a,11b-octahydro-10,11,11a-trihydroxy-3-methyl-")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.54% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.60% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.57% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.16% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.46% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.61% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.47% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.23% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.32% | 93.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.25% | 91.24% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.05% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23757095 |
| LOTUS | LTS0089067 |
| wikiData | Q105300806 |