10-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one
| Internal ID | 65fa3ab1-320a-4c98-a11c-f30478b89257 |
| Taxonomy | Alkaloids and derivatives > Aristolactams |
| IUPAC Name | 10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one |
| SMILES (Canonical) | C1OC2=C(O1)C3=C4C(=C2)C(=O)N(C4=CC5=CC=CC=C53)C6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | C1OC2=C(O1)C3=C4C(=C2)C(=O)N(C4=CC5=CC=CC=C53)C6C(C(C(C(O6)CO)O)O)O |
| InChI | InChI=1S/C22H19NO8/c24-7-14-17(25)18(26)19(27)22(31-14)23-12-5-9-3-1-2-4-10(9)16-15(12)11(21(23)28)6-13-20(16)30-8-29-13/h1-6,14,17-19,22,24-27H,7-8H2 |
| InChI Key | MRIPMVIIGBYUCC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H19NO8 |
| Molecular Weight | 425.40 g/mol |
| Exact Mass | 425.11106656 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 10-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/85c32490-85d6-11ee-bcbc-03e67da64416.jpg "2D Structure of 10-[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13,15,17-heptaen-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.45% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.13% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.28% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.12% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.64% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.25% | 94.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.58% | 98.46% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.25% | 80.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.44% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.46% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
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.
| Aristolochia foveolata |
| Aristolochia kaempferi |
| Aristolochia mollissima |
| Aristolochia tuberosa |
| PubChem | 162881428 |
| LOTUS | LTS0126839 |
| wikiData | Q105170626 |