4-[(5,24-Dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol
| Internal ID | 4a913483-b469-4cf1-bb55-f415980f89e6 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 4-[(5,24-dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol |
| SMILES (Canonical) | C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)OC6=C7C=C(CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)C=C6)O |
| SMILES (Isomeric) | C1CC2=CC(=C(C=C2C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)OC6=C7C=C(CCC8=CC(=C(C=C8)C9=C(CCC1=CC=C(O7)C=C1)C=C(C=C9)O)O)C=C6)O |
| InChI | InChI=1S/C56H46O8/c57-42-17-24-45-40(31-42)15-5-34-9-20-44(21-10-34)63-56-30-39(4-2-36-11-22-46(45)50(59)27-36)14-26-53(56)64-55-33-48-41(32-52(55)61)16-6-35-7-18-43(19-8-35)62-54-29-38(13-25-49(54)58)3-1-37-12-23-47(48)51(60)28-37/h7-14,17-33,57-61H,1-6,15-16H2 |
| InChI Key | WJMHKCQBVUOZSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H46O8 |
| Molecular Weight | 847.00 g/mol |
| Exact Mass | 846.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 13.00 |
| There are no found synonyms. |
![2D Structure of 4-[(5,24-Dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9b732ba0-8399-11ee-93cb-77f50155bc06.jpg "2D Structure of 4-[(5,24-Dihydroxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaen-16-yl)oxy]-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2,4,6,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol")
| 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 | 98.81% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.73% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 93.82% | 90.71% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 93.48% | 95.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.28% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.28% | 90.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 89.22% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.52% | 99.17% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.59% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.77% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.61% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.76% | 94.00% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 82.28% | 95.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.92% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.35% | 95.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.14% | 93.10% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.01% | 96.09% |
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.
| Blasia pusilla |
| PubChem | 162931507 |
| LOTUS | LTS0105718 |
| wikiData | Q105306923 |