9(10H)-Acridinone, 4-[3,10-bis(1,1-dimethyl-2-propenyl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-yl]-1-hydroxy-3,5,6-trimethoxy-
| Internal ID | c4ba2508-0691-48ab-a0ab-340f888d6501 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 1-hydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(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=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C |
| SMILES (Isomeric) | CC1(CC(C2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C4=C(C=C(C5=C4NC6=C(C5=O)C=CC(=C6OC)OC)O)OC)C |
| InChI | InChI=1S/C40H43NO9/c1-12-38(3,4)22-16-20-33(44)27-21(18-40(7,8)50-36(27)29(39(5,6)13-2)34(20)49-37(22)45)26-25(47-10)17-23(42)28-31(26)41-30-19(32(28)43)14-15-24(46-9)35(30)48-11/h12-17,21,42,44H,1-2,18H2,3-11H3,(H,41,43) |
| InChI Key | MHPPNTXKFWUDIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H43NO9 |
| Molecular Weight | 681.80 g/mol |
| Exact Mass | 681.29378195 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 9.10 |
| CHEBI:192183 |
| DTXSID201099480 |
| 1-hydroxy-4-[5-hydroxy-2,2-dimethyl-7,10-bis(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 |
| 149301-45-1 |
| 9(10H)-Acridinone, 4-[3,10-bis(1,1-dimethyl-2-propenyl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-yl]-1-hydroxy-3,5,6-trimethoxy- |
![2D Structure of 9(10H)-Acridinone, 4-[3,10-bis(1,1-dimethyl-2-propenyl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-yl]-1-hydroxy-3,5,6-trimethoxy-](https://plantaedb.com/storage/docs/compounds/2023/11/neoacrimarine-a.jpg "2D Structure of 9(10H)-Acridinone, 4-[3,10-bis(1,1-dimethyl-2-propenyl)-7,8-dihydro-5-hydroxy-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-yl]-1-hydroxy-3,5,6-trimethoxy-")
| 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 | 99.61% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.66% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.61% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.52% | 93.99% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 96.35% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.20% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.60% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.82% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.07% | 89.62% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.08% | 98.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.41% | 92.94% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.53% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.18% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.96% | 96.21% |
| CHEMBL240 | Q12809 | HERG | 87.67% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.02% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.63% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.60% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.60% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.44% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.27% | 97.28% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.24% | 97.05% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.64% | 80.78% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.52% | 98.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.55% | 96.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.32% | 93.03% |
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 | 131752804 |
| LOTUS | LTS0124870 |
| wikiData | Q105163945 |