(3aR,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
| Internal ID | 83f08c19-d1ad-4ef8-9ec0-fec871cbcb54 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan lactones |
| IUPAC Name | (3aR,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one |
| SMILES (Canonical) | COC1=C(C=C2C(C3COC(=O)C3CC2=C1)C4=CC(=C(C=C4)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=C2C([C@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19?/m1/s1 |
| InChI Key | CAYMSCGTKZIVTN-YCENCERGSA-N |
| Popularity | 32 references in papers |
| Molecular Formula | C20H20O6 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (3aR,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/d95e5a00-85bd-11ee-b484-33ac6ae091f9.jpg "2D Structure of (3aR,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-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 | 99.05% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.79% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.30% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.09% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.67% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.65% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.52% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.10% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.32% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.30% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.95% | 92.62% |
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.
| Picea koraiensis |
| Taxus baccata |
| Taxus floridana |
| Taxus mairei |
| Taxus wallichiana |
| Tsuga chinensis |
| PubChem | 12303843 |
| LOTUS | LTS0082041 |
| wikiData | Q104394399 |