1-Hydroxy-3,5,6-trimethoxy-4-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
| Internal ID | 667f7413-a357-4832-9506-a75728d0fc3a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 1-hydroxy-3,5,6-trimethoxy-4-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H31NO8/c1-16(2)12-20(19-13-17-8-11-26(35)41-23(17)15-24(19)38-5)27-25(39-6)14-21(34)28-30(27)33(3)29-18(31(28)36)9-10-22(37-4)32(29)40-7/h8-15,20,34H,1-7H3 |
| InChI Key | IGMHABRPZUQJJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H31NO8 |
| Molecular Weight | 557.60 g/mol |
| Exact Mass | 557.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-3,5,6-trimethoxy-4-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/3c7d0c40-82d3-11ee-89e1-656a9a7492ae.jpg "2D Structure of 1-Hydroxy-3,5,6-trimethoxy-4-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8455 | 84.55% |
| Caco-2 | - | 0.6194 | 61.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.4787 | 47.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | + | 0.9148 | 91.48% |
| P-glycoprotein substrate | + | 0.6785 | 67.85% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | + | 0.6387 | 63.87% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.8131 | 81.31% |
| CYP2C9 inhibition | - | 0.7619 | 76.19% |
| CYP2C19 inhibition | + | 0.5586 | 55.86% |
| CYP2D6 inhibition | - | 0.8071 | 80.71% |
| CYP1A2 inhibition | + | 0.6737 | 67.37% |
| CYP2C8 inhibition | + | 0.6624 | 66.24% |
| CYP inhibitory promiscuity | - | 0.7032 | 70.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8849 | 88.49% |
| Skin irritation | - | 0.8177 | 81.77% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | + | 0.5830 | 58.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7508 | 75.08% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7877 | 78.77% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.8358 | 83.58% |
| Thyroid receptor binding | + | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | + | 0.8794 | 87.94% |
| Aromatase binding | + | 0.5261 | 52.61% |
| PPAR gamma | + | 0.7603 | 76.03% |
| Honey bee toxicity | - | 0.7940 | 79.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9123 | 91.23% |
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 | 96.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.01% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.57% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.78% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.74% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.25% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.46% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.09% | 80.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.23% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.94% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.94% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.85% | 93.65% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.83% | 90.20% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.50% | 97.21% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.54% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.27% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.48% | 93.10% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.11% | 94.03% |
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compound!
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| PubChem | 162905261 |
| LOTUS | LTS0188935 |
| wikiData | Q105112720 |