2-[(S)-[(8aR,9S,10R,12aR)-1,4,6,9,10-pentahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl]-hydroxymethyl]-6-hydroxy-4-methylbenzoic acid
| Internal ID | 33804b5a-b871-486c-bfcd-8ca22aadcdf6 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[(S)-[(8aR,9S,10R,12aR)-1,4,6,9,10-pentahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl]-hydroxymethyl]-6-hydroxy-4-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H24O11/c1-10-6-12(20(29(40)41)17(34)7-10)27(38)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)28(30)39)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38-39H,9H2,1H3,(H,40,41)/t13-,16-,27+,28-,30-/m1/s1 |
| InChI Key | GMHYAMBYOJNKBN-YHMUVIPTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H24O11 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of 2-[(S)-[(8aR,9S,10R,12aR)-1,4,6,9,10-pentahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl]-hydroxymethyl]-6-hydroxy-4-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8ea9fbc0-8638-11ee-ba97-7711f6770855.jpg "2D Structure of 2-[(S)-[(8aR,9S,10R,12aR)-1,4,6,9,10-pentahydroxy-5,13-dioxo-8,9,10,12a-tetrahydroindeno[1,2-a]anthracen-8a-yl]-hydroxymethyl]-6-hydroxy-4-methylbenzoic acid")
| 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 | 98.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.23% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.57% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.87% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.70% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.65% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.54% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.51% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.24% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.56% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.80% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.66% | 93.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.44% | 93.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.83% | 91.79% |
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.
| There are no matching plants. |
| PubChem | 162850113 |
| LOTUS | LTS0085202 |
| wikiData | Q105011850 |