12-Oxapentacyclo[18.2.2.22,5.28,11.113,17]nonacosa-1(22),2,4,8,10,13,15,17(25),20,23,26,28-dodecaene-3,14,22-triol
| Internal ID | b2dc7b8f-234c-497a-afcb-a8f0b1b772e6 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 12-oxapentacyclo[18.2.2.22,5.28,11.113,17]nonacosa-1(22),2,4,8,10,13,15,17(25),20,23,26,28-dodecaene-3,14,22-triol |
| SMILES (Canonical) | C1CC2=CC(=C(C=C2)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)O |
| SMILES (Isomeric) | C1CC2=CC(=C(C=C2)C3=C(C=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=C3)O)O |
| InChI | InChI=1S/C28H24O4/c29-25-14-9-21-4-3-20-8-13-24(27(31)16-20)23-12-7-19(15-26(23)30)2-1-18-5-10-22(11-6-18)32-28(25)17-21/h5-17,29-31H,1-4H2 |
| InChI Key | LEEUWLLOFRIZOI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H24O4 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 12-Oxapentacyclo[18.2.2.22,5.28,11.113,17]nonacosa-1(22),2,4,8,10,13,15,17(25),20,23,26,28-dodecaene-3,14,22-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1be50eb0-8444-11ee-8014-cb3d53ae2db6.jpg "2D Structure of 12-Oxapentacyclo[18.2.2.22,5.28,11.113,17]nonacosa-1(22),2,4,8,10,13,15,17(25),20,23,26,28-dodecaene-3,14,22-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.48% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.84% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.15% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.29% | 92.94% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.65% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.36% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 80.04% | 97.90% |
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.
| Marchantia polymorpha |
| PubChem | 86573208 |
| LOTUS | LTS0100380 |
| wikiData | Q105150530 |