(3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione
| Internal ID | cf145258-2670-403c-8b5a-277c82868659 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H38O10S/c1-16-12-22(42)28-20(36(16)44)14-26(32-34(28)38(46)18-8-6-10-24(49-3)30(18)40(32)48)52-27-15-21-29(23(43)13-17(2)37(21)45)35-33(27)41(51-5)31-19(39(35)47)9-7-11-25(31)50-4/h6-11,14-17,36-37,39-41,44-45,47-48H,12-13H2,1-5H3/t16-,17-,36+,37+,39+,40+,41-/m1/s1 |
| InChI Key | VOUSKLWQDPZYQZ-SDOBDYEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H38O10S |
| Molecular Weight | 722.80 g/mol |
| Exact Mass | 722.21856858 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3f2b2300-8630-11ee-aa00-1ff51da39f47.jpg "2D Structure of (3R,4S,7S)-6-[[(3R,4S,7R,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,7-dihydroxy-8-methoxy-3-methyl-2,3,4,7-tetrahydrobenzo[a]anthracene-1,12-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.35% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.09% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.51% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.84% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.83% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.37% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.87% | 94.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.71% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.62% | 91.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.35% | 92.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.87% | 85.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.30% | 96.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.16% | 97.05% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.01% | 96.00% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.20% | 96.86% |
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.
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| There are no matching plants. |
| PubChem | 163114527 |
| LOTUS | LTS0084007 |
| wikiData | Q105290449 |