methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
| Internal ID | 96300960-6c42-443e-822a-fd06fe86088d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| SMILES (Canonical) | CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=O)CC(O5)(C6C(CC(=O)O6)C)C(=O)OC)OC2(C1O)C(=O)OC)O |
| SMILES (Isomeric) | CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=O)CC(O5)(C6C(CC(=O)O6)C)C(=O)OC)OC2(C1O)C(=O)OC)O |
| InChI | InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-19(45-32(23,27(12)39)30(41)43-4)8-6-14(24(22)37)15-5-7-16(33)21-18(35)11-31(29(40)42-3,46-26(15)21)28-13(2)10-20(36)44-28/h5-8,12-13,27-28,33,37-39H,9-11H2,1-4H3 |
| InChI Key | IJLJHUHQJPAOIL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/45a6dff0-860a-11ee-b08a-affaafc7a2d5.jpg "2D Structure of methyl 4,8,9-trihydroxy-7-[5-hydroxy-2-methoxycarbonyl-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-3H-chromen-8-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.8247 | 82.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7200 | 72.00% |
| OATP2B1 inhibitior | - | 0.5761 | 57.61% |
| OATP1B1 inhibitior | + | 0.8389 | 83.89% |
| OATP1B3 inhibitior | + | 0.8135 | 81.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.7753 | 77.53% |
| P-glycoprotein substrate | + | 0.6507 | 65.07% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.5891 | 58.91% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.6543 | 65.43% |
| CYP2C9 inhibition | - | 0.5979 | 59.79% |
| CYP2C19 inhibition | - | 0.7487 | 74.87% |
| CYP2D6 inhibition | - | 0.9035 | 90.35% |
| CYP1A2 inhibition | - | 0.7901 | 79.01% |
| CYP2C8 inhibition | + | 0.6169 | 61.69% |
| CYP inhibitory promiscuity | - | 0.5075 | 50.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7350 | 73.50% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8041 | 80.41% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8310 | 83.10% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6640 | 66.40% |
| Acute Oral Toxicity (c) | I | 0.6734 | 67.34% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.7549 | 75.49% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.7779 | 77.79% |
| Aromatase binding | + | 0.6602 | 66.02% |
| PPAR gamma | + | 0.5930 | 59.30% |
| Honey bee toxicity | - | 0.7373 | 73.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.85% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.34% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.80% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.33% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.20% | 92.88% |
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 | 162816701 |
| LOTUS | LTS0191267 |
| wikiData | Q104168853 |