(3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-5-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one
| Internal ID | ebb1079c-76b2-4209-91dc-cf34dbfc1cf0 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-5-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C3CC(CC(=O)C3=C(C2=C1O)O)(C)O)C4=C(C(=C(C5=C4C=C6CC(CC(=O)C6=C5O)(C)O)O)C)OC)OC |
| SMILES (Isomeric) | CC1=C(C=C2C(=C3C[C@](CC(=O)C3=C(C2=C1O)O)(C)O)C4=C(C(=C(C5=C4C=C6C[C@](CC(=O)C6=C5O)(C)O)O)C)OC)OC |
| InChI | InChI=1S/C34H34O10/c1-13-21(43-5)8-17-23(18-10-34(4,42)12-20(36)24(18)31(40)27(17)28(13)37)25-16-7-15-9-33(3,41)11-19(35)22(15)30(39)26(16)29(38)14(2)32(25)44-6/h7-8,37-42H,9-12H2,1-6H3/t33-,34-/m0/s1 |
| InChI Key | UYHHIPPMCVBWMW-HEVIKAOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H34O10 |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-5-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/15a5acc0-86f9-11ee-b653-27f2cc3948d0.jpg "2D Structure of (3S)-3,8,9-trihydroxy-6-methoxy-3,7-dimethyl-5-[(2S)-2,5,10-trihydroxy-7-methoxy-2,6-dimethyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-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% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.75% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.34% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.04% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.64% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.47% | 96.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.93% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.39% | 94.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.21% | 92.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.06% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.87% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.47% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.19% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.93% | 96.43% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.65% | 91.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.10% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.90% | 82.38% |
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.
| Senna singueana |
| PubChem | 162870996 |
| LOTUS | LTS0229949 |
| wikiData | Q105281464 |