Methyl 2-(3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl)acetate
| Internal ID | ffce6da0-c980-4bbf-b3ab-6c3e38ef22f3 |
| Taxonomy | Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones |
| IUPAC Name | methyl 2-(3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl)acetate |
| SMILES (Canonical) | CC1CC(=O)C(C2(O1)C3=C(C(C(O2)CC(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O |
| SMILES (Isomeric) | CC1CC(=O)C(C2(O1)C3=C(C(C(O2)CC(=O)OC)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O |
| InChI | InChI=1S/C21H20O10/c1-8-6-11(23)20(28)21(30-8)16-15(18(26)12(31-21)7-13(24)29-2)17(25)9-4-3-5-10(22)14(9)19(16)27/h3-5,8,12,18,20,22,26,28H,6-7H2,1-2H3 |
| InChI Key | QGLJKFQKQQJESJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.17 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl)acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c8541bf0-8069-11ee-900d-f973bbd95db5.jpg "2D Structure of Methyl 2-(3',4,9-trihydroxy-6'-methyl-4',5,10-trioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl)acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6692 | 66.92% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6566 | 65.66% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8554 | 85.54% |
| OATP1B3 inhibitior | + | 0.8211 | 82.11% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6770 | 67.70% |
| P-glycoprotein inhibitior | - | 0.5285 | 52.85% |
| P-glycoprotein substrate | + | 0.6547 | 65.47% |
| CYP3A4 substrate | + | 0.6746 | 67.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.8041 | 80.41% |
| CYP2C9 inhibition | - | 0.6171 | 61.71% |
| CYP2C19 inhibition | - | 0.6555 | 65.55% |
| CYP2D6 inhibition | - | 0.7978 | 79.78% |
| CYP1A2 inhibition | - | 0.7360 | 73.60% |
| CYP2C8 inhibition | - | 0.5779 | 57.79% |
| CYP inhibitory promiscuity | - | 0.7041 | 70.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7082 | 70.82% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7055 | 70.55% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5470 | 54.70% |
| skin sensitisation | - | 0.7806 | 78.06% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7385 | 73.85% |
| Acute Oral Toxicity (c) | III | 0.3945 | 39.45% |
| Estrogen receptor binding | + | 0.7585 | 75.85% |
| Androgen receptor binding | + | 0.6637 | 66.37% |
| Thyroid receptor binding | - | 0.5464 | 54.64% |
| Glucocorticoid receptor binding | + | 0.8203 | 82.03% |
| Aromatase binding | - | 0.5158 | 51.58% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.8451 | 84.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 98.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.43% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.93% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.04% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.70% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.17% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.72% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.69% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.64% | 85.14% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.62% | 91.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.89% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.25% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.06% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.54% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.60% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73063166 |
| LOTUS | LTS0137804 |
| wikiData | Q104195796 |