(1S,17R,20R,21R,29S)-5,9,20,21,24,29-hexahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,22-trione
| Internal ID | c41032cc-9a3c-4db0-bba8-206282c9f368 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S,17R,20R,21R,29S)-5,9,20,21,24,29-hexahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,22-trione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3(C(C=CC4C3(C2O)CC5=CC(=C6C(=C45)C(=O)C7=C(C6=O)C(=CC=C7)O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)[C@@]3([C@@H](C=C[C@H]4[C@]3([C@H]2O)CC5=CC(=C6C(=C45)C(=O)C7=C(C6=O)C(=CC=C7)O)O)O)O |
| InChI | InChI=1S/C30H22O9/c1-11-7-14-22(17(32)8-11)28(38)30(39)19(34)6-5-15-20-12(10-29(15,30)27(14)37)9-18(33)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,19,27,31-34,37,39H,10H2,1H3/t15-,19-,27+,29+,30-/m1/s1 |
| InChI Key | HBMRSLQYJBXZBW-VDSWMIHASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H22O9 |
| Molecular Weight | 526.50 g/mol |
| Exact Mass | 526.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 2.80 |
| CHEMBL477777 |
![2D Structure of (1S,17R,20R,21R,29S)-5,9,20,21,24,29-hexahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,22-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ca6e2280-85cf-11ee-a350-65241d03f659.jpg "2D Structure of (1S,17R,20R,21R,29S)-5,9,20,21,24,29-hexahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,22-trione")
| 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 | 99.05% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.48% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.37% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.36% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.78% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.74% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.21% | 91.79% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.49% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.88% | 99.15% |
| CHEMBL240 | Q12809 | HERG | 85.80% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.76% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.65% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.21% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.31% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.99% | 85.11% |
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 | 44578416 |
| LOTUS | LTS0207417 |
| wikiData | Q105025378 |