(3S,4R)-3,4,12-trihydroxy-8-methoxy-3,12-dimethyl-1-methylidene-2,4-dihydrobenzo[a]anthracen-7-one
| Internal ID | d1d91537-c1ae-49d7-8830-8e8854295e6f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (3S,4R)-3,4,12-trihydroxy-8-methoxy-3,12-dimethyl-1-methylidene-2,4-dihydrobenzo[a]anthracen-7-one |
| SMILES (Canonical) | CC1(CC(=C)C2=C(C1O)C=CC3=C2C(C4=C(C3=O)C(=CC=C4)OC)(C)O)O |
| SMILES (Isomeric) | C[C@@]1(CC(=C)C2=C([C@H]1O)C=CC3=C2C(C4=C(C3=O)C(=CC=C4)OC)(C)O)O |
| InChI | InChI=1S/C22H22O5/c1-11-10-21(2,25)20(24)12-8-9-13-18(16(11)12)22(3,26)14-6-5-7-15(27-4)17(14)19(13)23/h5-9,20,24-26H,1,10H2,2-4H3/t20-,21+,22?/m1/s1 |
| InChI Key | XHDJRETVZQGEFW-LKXRKSRJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O5 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (3S,4R)-3,4,12-trihydroxy-8-methoxy-3,12-dimethyl-1-methylidene-2,4-dihydrobenzo[a]anthracen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s4r-3412-trihydroxy-8-methoxy-312-dimethyl-1-methylidene-24-dihydrobenzoaanthracen-7-one.jpg "2D Structure of (3S,4R)-3,4,12-trihydroxy-8-methoxy-3,12-dimethyl-1-methylidene-2,4-dihydrobenzo[a]anthracen-7-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.13% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 87.97% | 89.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.09% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.35% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.05% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.00% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.48% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.07% | 93.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.85% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.74% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.50% | 91.49% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.30% | 96.86% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.17% | 90.24% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.51% | 96.67% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.13% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.55% | 96.00% |
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 | 163115275 |
| LOTUS | LTS0084209 |
| wikiData | Q105328041 |