Methyl 2-[(1R,3R,4R)-4,9-Dihydroxy-5,10-Dioxo-1-Propyl-3,4-Dihydro-1H-Benzo[G]Isochromen-3-Yl]Acetate
| Internal ID | b5b3f0c4-0a64-4c15-b45e-989d9f2860bc |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | methyl 2-[(1R,3R,4R)-4,9-dihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-3-5-11-15-16(18(23)12(26-11)8-13(21)25-2)17(22)9-6-4-7-10(20)14(9)19(15)24/h4,6-7,11-12,18,20,23H,3,5,8H2,1-2H3/t11-,12-,18+/m1/s1 |
| InChI Key | NBXPOHABGLVLNR-FMTVUPSXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Methyl 2-((1R,3R,4R)-4,9-Dihydroxy-5,10-Dioxo-1-Propyl-3,4-Dihydro-1H-Benzo(G)Isochromen-3-Yl)Acetate |
| RefChem:157241 |
| CHEMBL2409150 |
| CHEBI:204505 |
![2D Structure of Methyl 2-[(1R,3R,4R)-4,9-Dihydroxy-5,10-Dioxo-1-Propyl-3,4-Dihydro-1H-Benzo[G]Isochromen-3-Yl]Acetate](https://plantaedb.com/storage/docs/compounds/2023/11/26b28310-8188-11ee-980e-2345e052f017.jpg "2D Structure of Methyl 2-[(1R,3R,4R)-4,9-Dihydroxy-5,10-Dioxo-1-Propyl-3,4-Dihydro-1H-Benzo[G]Isochromen-3-Yl]Acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.6295 | 62.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8083 | 80.83% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7374 | 73.74% |
| P-glycoprotein inhibitior | - | 0.4777 | 47.77% |
| P-glycoprotein substrate | - | 0.5444 | 54.44% |
| CYP3A4 substrate | + | 0.5746 | 57.46% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.7105 | 71.05% |
| CYP2C9 inhibition | - | 0.7142 | 71.42% |
| CYP2C19 inhibition | + | 0.5310 | 53.10% |
| CYP2D6 inhibition | - | 0.7685 | 76.85% |
| CYP1A2 inhibition | + | 0.6701 | 67.01% |
| CYP2C8 inhibition | + | 0.4490 | 44.90% |
| CYP inhibitory promiscuity | - | 0.5969 | 59.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9518 | 95.18% |
| Carcinogenicity (trinary) | Non-required | 0.7126 | 71.26% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.7503 | 75.03% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5910 | 59.10% |
| skin sensitisation | - | 0.7998 | 79.98% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6583 | 65.83% |
| Acute Oral Toxicity (c) | III | 0.3771 | 37.71% |
| Estrogen receptor binding | + | 0.6455 | 64.55% |
| Androgen receptor binding | + | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.7834 | 78.34% |
| Aromatase binding | - | 0.7449 | 74.49% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9913 | 99.13% |
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 | 97.42% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.46% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.41% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.56% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.45% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.28% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.97% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.36% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.39% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.03% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.83% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
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 | 9798968 |
| LOTUS | LTS0154194 |
| wikiData | Q105177060 |