7, 9-dihydroxy-10-methyl-2H, 4aH, 6H, 10bH-pyrano(5,6-c)(2)ben-zopyran-2, 6-dione
| Internal ID | 84379ee0-4335-4171-a31b-2afa7d351f94 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4aS,10bS)-7,9-dihydroxy-10-methyl-4a,10b-dihydropyrano[3,2-c]isochromene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10O6/c1-5-6(14)4-7(15)11-10(5)12-8(18-13(11)17)2-3-9(16)19-12/h2-4,8,12,14-15H,1H3/t8-,12+/m0/s1 |
| InChI Key | QNSRFQAJEUAGLW-QPUJVOFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H10O6 |
| Molecular Weight | 262.21 g/mol |
| Exact Mass | 262.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (4aS,10bS)-7,9-dihydroxy-10-methyl-4a,10b-dihydropyrano[3,2-c]isochromene-2,6-dione |
| (4aS,10bS)-7,9-dihydroxy-10-methyl-4a,10b-dihydropyrano(3,2-c)isochromene-2,6-dione |
| 7, 9-dihydroxy-10-methyl-2H, 4aH, 6H, 10bH-pyrano(5,6-c)(2)ben-zopyran-2, 6-dione |
| RefChem:105429 |
| CHEBI:212277 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9030 | 90.30% |
| Caco-2 | - | 0.7907 | 79.07% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8354 | 83.54% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein inhibitior | - | 0.8701 | 87.01% |
| P-glycoprotein substrate | - | 0.9232 | 92.32% |
| CYP3A4 substrate | + | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.7172 | 71.72% |
| CYP2C9 inhibition | + | 0.5913 | 59.13% |
| CYP2C19 inhibition | - | 0.7883 | 78.83% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8216 | 82.16% |
| CYP2C8 inhibition | - | 0.8738 | 87.38% |
| CYP inhibitory promiscuity | - | 0.6900 | 69.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4705 | 47.05% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.5691 | 56.91% |
| Skin irritation | + | 0.5630 | 56.30% |
| Skin corrosion | - | 0.8653 | 86.53% |
| Ames mutagenesis | - | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8231 | 82.31% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5315 | 53.15% |
| skin sensitisation | - | 0.6903 | 69.03% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.4582 | 45.82% |
| Estrogen receptor binding | - | 0.5285 | 52.85% |
| Androgen receptor binding | + | 0.6911 | 69.11% |
| Thyroid receptor binding | - | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | - | 0.4635 | 46.35% |
| Aromatase binding | - | 0.7578 | 75.78% |
| PPAR gamma | - | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9419 | 94.19% |
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 | 96.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.54% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.64% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.09% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.28% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.45% | 93.03% |
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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| PubChem | 139588369 |
| LOTUS | LTS0232669 |
| wikiData | Q105224640 |