(3S,3aS,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol
| Internal ID | e44acaf0-24e9-4cd4-96e6-90866edc60d7 |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | (3S,3aS,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol |
| SMILES (Canonical) | COC1C2CC3=CC(=C(C=C3C(C2CO1)C4=CC(=C(C=C4)O)OC)O)OC |
| SMILES (Isomeric) | CO[C@@H]1[C@H]2CC3=CC(=C(C=C3[C@@H]([C@H]2CO1)C4=CC(=C(C=C4)O)OC)O)OC |
| InChI | InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15-,20-,21-/m0/s1 |
| InChI Key | PWKVHHWFBTXMHU-PBFVBANWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d77e1840-8454-11ee-879a-cf04a20b3446.jpg "2D Structure of (3S,3aS,9S,9aR)-9-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-7-ol")
| 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 | 99.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.39% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.96% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.48% | 88.48% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.31% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.20% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.07% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.91% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.90% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.85% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.64% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.14% | 97.28% |
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.
| Tsuga chinensis |
| PubChem | 102069293 |
| LOTUS | LTS0124967 |
| wikiData | Q105215883 |