1-hydroxy-4-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one
| Internal ID | 80109715-fb73-4de9-bb8d-9d345f48446a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 1-hydroxy-4-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one |
| SMILES (Canonical) | CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C |
| SMILES (Isomeric) | CC1(C[C@H](C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C |
| InChI | InChI=1S/C35H35NO9/c1-9-34(2,3)26-31-17(11-13-22(38)44-31)30(40)24-18(15-35(4,5)45-33(24)26)23-21(42-7)14-19(37)25-28(23)36-27-16(29(25)39)10-12-20(41-6)32(27)43-8/h9-14,18,37,40H,1,15H2,2-8H3,(H,36,39)/t18-/m0/s1 |
| InChI Key | XFTQVQSYVLDGDM-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H35NO9 |
| Molecular Weight | 613.70 g/mol |
| Exact Mass | 613.23118169 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-4-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/e15e85f0-862e-11ee-be98-b5a3ad4c75dd.jpg "2D Structure of 1-hydroxy-4-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-3,5,6-trimethoxy-10H-acridin-9-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 | 99.22% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.79% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.51% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.08% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.61% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.29% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.42% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.18% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.50% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.37% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.91% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.89% | 89.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.55% | 98.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.43% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.53% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.78% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.99% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.75% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.55% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.41% | 90.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.33% | 98.00% |
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.
To see more specific details click the taxa you are interested in.
| Citrus × aurantium |
| PubChem | 163017887 |
| LOTUS | LTS0128017 |
| wikiData | Q105327292 |