3,6-Dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydroazuleno[4,5-b]furan-2,7-dione
| Internal ID | 74e6ea5f-065e-48e6-b489-e24cd1f75ca4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3,6-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydroazuleno[4,5-b]furan-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,8-9,11,13-14,16-18,21-22,24-26H,3-4,6-7H2,1-2H3 |
| InChI Key | YAUSSXDIFZWSLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.58 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3,6-Dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydroazuleno[4,5-b]furan-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/81abd600-8197-11ee-bb2e-2bc1a1d26b83.jpg "2D Structure of 3,6-Dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydroazuleno[4,5-b]furan-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6738 | 67.38% |
| Caco-2 | - | 0.7807 | 78.07% |
| Blood Brain Barrier | - | 0.5911 | 59.11% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8033 | 80.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8502 | 85.02% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5885 | 58.85% |
| P-glycoprotein inhibitior | - | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.7857 | 78.57% |
| CYP3A4 substrate | + | 0.6086 | 60.86% |
| CYP2C9 substrate | - | 0.8034 | 80.34% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.8235 | 82.35% |
| CYP2C19 inhibition | - | 0.8492 | 84.92% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | + | 0.4561 | 45.61% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9578 | 95.78% |
| Skin irritation | - | 0.6885 | 68.85% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4950 | 49.50% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6631 | 66.31% |
| skin sensitisation | - | 0.8903 | 89.03% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7070 | 70.70% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | + | 0.5511 | 55.11% |
| Androgen receptor binding | + | 0.7513 | 75.13% |
| Thyroid receptor binding | - | 0.6520 | 65.20% |
| Glucocorticoid receptor binding | + | 0.5463 | 54.63% |
| Aromatase binding | - | 0.5496 | 54.96% |
| PPAR gamma | - | 0.5705 | 57.05% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7250 | 72.50% |
| Fish aquatic toxicity | + | 0.8290 | 82.90% |
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 | 96.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.59% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.26% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.09% | 93.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.63% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.51% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.27% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.07% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.87% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.29% | 94.73% |
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 | 162821361 |
| LOTUS | LTS0022633 |
| wikiData | Q105345595 |