(2S,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
| Internal ID | d9f783c3-577b-4c0e-8762-5fb89c63352b |
| Taxonomy | Organoheterocyclic compounds > Pyranodioxins |
| IUPAC Name | (2S,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9+/m1/s1 |
| InChI Key | QVVFNJUJKXWFAU-PEBDVFKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O8 |
| Molecular Weight | 250.20 g/mol |
| Exact Mass | 250.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.36 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/063c4e90-8001-11ee-b81a-8777fea69e6b.jpg "2D Structure of (2S,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5921 | 59.21% |
| Caco-2 | - | 0.9155 | 91.55% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9433 | 94.33% |
| P-glycoprotein inhibitior | - | 0.9736 | 97.36% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | + | 0.5187 | 51.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.9310 | 93.10% |
| CYP2C9 inhibition | - | 0.9676 | 96.76% |
| CYP2C19 inhibition | - | 0.9621 | 96.21% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.8624 | 86.24% |
| CYP2C8 inhibition | - | 0.9452 | 94.52% |
| CYP inhibitory promiscuity | - | 0.9676 | 96.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6811 | 68.11% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9905 | 99.05% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8110 | 81.10% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | - | 0.5800 | 58.00% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6364 | 63.64% |
| Acute Oral Toxicity (c) | III | 0.5049 | 50.49% |
| Estrogen receptor binding | - | 0.7798 | 77.98% |
| Androgen receptor binding | - | 0.6496 | 64.96% |
| Thyroid receptor binding | - | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | - | 0.6048 | 60.48% |
| Aromatase binding | - | 0.7336 | 73.36% |
| PPAR gamma | - | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.8812 | 88.12% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.5510 | 55.10% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.33% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.70% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.94% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.66% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.65% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162883651 |
| LOTUS | LTS0046608 |
| wikiData | Q105228939 |