(1S,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene
| Internal ID | 470011b6-b663-45ed-b5e5-ca2904816297 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (1S,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene |
| SMILES (Canonical) | C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6 |
| SMILES (Isomeric) | C1[C@@H]2[C@@H](C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6 |
| InChI | InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2/t12-,18+/m0/s1 |
| InChI Key | VZDPNKZCXYBWLM-KPZWWZAWSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C18H12O5 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 50.10 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene](https://plantaedb.com/storage/docs/compounds/2023/11/0eae6460-8571-11ee-99dd-830e3ce33fb0.jpg "2D Structure of (1S,13R)-7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.47% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.49% | 92.51% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.75% | 95.93% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.94% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.22% | 80.96% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.95% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.14% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
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.
| Neorautanenia mitis |
| PubChem | 13885695 |
| LOTUS | LTS0262049 |
| wikiData | Q105299693 |