1,3-Dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one
| Internal ID | 3f6123e4-c1c6-4770-8bbf-3d25d35c4ec3 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones |
| IUPAC Name | 1,3-dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H29NO8/c1-15(2)11-19(18-12-16-7-10-25(34)40-23(16)14-24(18)38-5)26-21(33)13-20-27(30(26)36)29(35)17-8-9-22(37-4)31(39-6)28(17)32(20)3/h7-14,19,33,36H,1-6H3 |
| InChI Key | SQUPQXKNYFRPAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H29NO8 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1,3-Dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/52fc8ea0-87b1-11ee-a328-559c5cc17fc0.jpg "2D Structure of 1,3-Dihydroxy-5,6-dimethoxy-2-[1-(7-methoxy-2-oxochromen-6-yl)-3-methylbut-2-enyl]-10-methylacridin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6710 | 67.10% |
| Caco-2 | - | 0.6772 | 67.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.6505 | 65.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9646 | 96.46% |
| P-glycoprotein inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein substrate | + | 0.6978 | 69.78% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | + | 0.6387 | 63.87% |
| CYP2D6 substrate | - | 0.8788 | 87.88% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.7136 | 71.36% |
| CYP2C19 inhibition | + | 0.5829 | 58.29% |
| CYP2D6 inhibition | - | 0.8069 | 80.69% |
| CYP1A2 inhibition | + | 0.6506 | 65.06% |
| CYP2C8 inhibition | + | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.5680 | 56.80% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8736 | 87.36% |
| Skin irritation | - | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | + | 0.5630 | 56.30% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8367 | 83.67% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8675 | 86.75% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | + | 0.8460 | 84.60% |
| Androgen receptor binding | + | 0.8320 | 83.20% |
| Thyroid receptor binding | + | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.6223 | 62.23% |
| PPAR gamma | + | 0.7764 | 77.64% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8977 | 89.77% |
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 | 97.26% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.71% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.86% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.85% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.55% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.08% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.29% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 92.13% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.08% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.51% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.84% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.07% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.66% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.12% | 93.65% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.58% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.45% | 95.39% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.93% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.57% | 97.21% |
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.
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| There are no matching plants. |
| PubChem | 14192330 |
| LOTUS | LTS0031432 |
| wikiData | Q104396581 |